Showing metabocard for 1-methyl-1,4-dihydroquinoline (MMDBc0003901)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 22:08:33 UTC
Update Date2022-08-31 06:21:39 UTC
Metabolite IDMMDBc0003901
Metabolite Identification
Common Name1-methyl-1,4-dihydroquinoline
Description1-Methyl-1,4-dihydroquinoline belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group. Based on a literature review very few articles have been published on 1-Methyl-1,4-dihydroquinoline.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f923858a760>


  Mrv1652305152100082D          

 11 12  0  0  0  0            999 V2000
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11  1  1  0  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f923858a760>

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3D SDF for #<Metabolite:0x00007f923858a760>

  Mrv1652305152100082D          

 11 12  0  0  0  0            999 V2000
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11  1  1  0  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0003901

> <DATABASE_NAME>
MIME

> <SMILES>
CN1C=CCC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H11N/c1-11-8-4-6-9-5-2-3-7-10(9)11/h2-5,7-8H,6H2,1H3

> <INCHI_KEY>
IYXNNGRYVMRROG-UHFFFAOYSA-N

> <FORMULA>
C10H11N

> <MOLECULAR_WEIGHT>
145.205

> <EXACT_MASS>
145.089149358

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
16.69199597462245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-1,4-dihydroquinoline

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
2.5777258909999996

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.7315804149986767

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
48.49030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-4H-quinoline

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for #<Metabolite:0x00007f923858a760>
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PDB for #<Metabolite:0x00007f923858a760>
HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       6.668  -0.770   0.000  0.00  0.00           N+0
CONECT    1   11                                                            
CONECT    2    3    5                                                       
CONECT    3    2    7                                                       
CONECT    4    6    8                                                       
CONECT    5    2    9                                                       
CONECT    6    4    9                                                       
CONECT    7    3   10                                                       
CONECT    8    4   11                                                       
CONECT    9    5    6   10                                                  
CONECT   10    7    9   11                                                  
CONECT   11    1    8   10                                                  
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END

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3D PDB for #<Metabolite:0x00007f923858a760>
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SMILES for #<Metabolite:0x00007f923858a760>
CN1C=CCC2=CC=CC=C12
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INCHI for #<Metabolite:0x00007f923858a760>
InChI=1S/C10H11N/c1-11-8-4-6-9-5-2-3-7-10(9)11/h2-5,7-8H,6H2,1H3
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SynonymsNot Available
Molecular FormulaC10H11N
Average Mass145.205
Monoisotopic Mass145.089149358
IUPAC Name1-methyl-1,4-dihydroquinoline
Traditional Name1-methyl-4H-quinoline
CAS Registry NumberNot Available
SMILES
CN1C=CCC2=CC=CC=C12
InChI Identifier
InChI=1S/C10H11N/c1-11-8-4-6-9-5-2-3-7-10(9)11/h2-5,7-8H,6H2,1H3
InChI KeyIYXNNGRYVMRROG-UHFFFAOYSA-N