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Showing NP-Card for 2-tridecyl-1h-quinolin-4-one (NP0221293)

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Record Information
Version2.0
Created at2022-09-05 22:50:05 UTC
Updated at2022-09-05 22:50:05 UTC
NP-MRD IDNP0221293
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-tridecyl-1h-quinolin-4-one
Description2-Tridecyl-1H-quinolin-4-one belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group. 2-Tridecyl-1H-quinolin-4-one is a moderately basic compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0221293 (2-tridecyl-1h-quinolin-4-one)


  Mrv1533004191519322D          

 24 25  0  0  0  0            999 V2000
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
Download

3D MOL for NP0221293 (2-tridecyl-1h-quinolin-4-one)

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3D SDF for NP0221293 (2-tridecyl-1h-quinolin-4-one)

  Mrv1533004191519322D          

 24 25  0  0  0  0            999 V2000
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0221293

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C22H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-15-19-18-22(24)20-16-13-14-17-21(20)23-19/h13-14,16-18H,2-12,15H2,1H3,(H,23,24)

> <INCHI_KEY>
FNWGQRPIGZVQLF-UHFFFAOYSA-N

> <FORMULA>
C22H33NO

> <MOLECULAR_WEIGHT>
327.512

> <EXACT_MASS>
327.256214687

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
42.36208064196267

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-tridecyl-1,4-dihydroquinolin-4-one

> <ALOGPS_LOGP>
7.47

> <JCHEM_LOGP>
7.564780372333333

> <ALOGPS_LOGS>
-6.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.387829040643558

> <JCHEM_PKA_STRONGEST_BASIC>
1.535327440021426

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
105.97279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.76e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-tridecyl-1H-quinolin-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0221293 (2-tridecyl-1h-quinolin-4-one)
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PDB for NP0221293 (2-tridecyl-1h-quinolin-4-one)
HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.338  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.005  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.339  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.673  -3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.006  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.340  -3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.674  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      28.007  -3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      29.341  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      30.675  -3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      32.008  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      33.342  -3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      34.676  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      36.009  -3.850   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      37.343  -3.080   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      36.009  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      37.343  -6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      37.343  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      36.009  -8.470   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      34.676  -7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      34.676  -6.160   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      33.342  -5.390   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   24                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18   24                                                  
CONECT   24   23   14                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

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3D PDB for NP0221293 (2-tridecyl-1h-quinolin-4-one)
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SMILES for NP0221293 (2-tridecyl-1h-quinolin-4-one)
CCCCCCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1
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INCHI for NP0221293 (2-tridecyl-1h-quinolin-4-one)
InChI=1S/C22H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-15-19-18-22(24)20-16-13-14-17-21(20)23-19/h13-14,16-18H,2-12,15H2,1H3,(H,23,24)
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View in JSmol
SynonymsNot Available
Chemical FormulaC22H33NO
Average Mass327.5120 Da
Monoisotopic Mass327.25621 Da
IUPAC Name2-tridecyl-1,4-dihydroquinolin-4-one
Traditional Name2-tridecyl-1H-quinolin-4-one
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1
InChI Identifier
InChI=1S/C22H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-15-19-18-22(24)20-16-13-14-17-21(20)23-19/h13-14,16-18H,2-12,15H2,1H3,(H,23,24)
InChI KeyFNWGQRPIGZVQLF-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassQuinolines and derivatives  
Sub ClassQuinolones and derivatives  
Direct ParentHydroquinolones  
Alternative Parents
Substituents
  • Dihydroquinolone
    • 

  • Dihydroquinoline
    • 

  • Benzenoid
    • 

  • Pyridine
    • 

  • Heteroaromatic compound
    • 

  • Vinylogous amide
    • 

  • Azacycle
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP7.47ALOGPS
logP7.56ChemAxon
logS-6.3ALOGPS
pKa (Strongest Acidic)11.39ChemAxon
pKa (Strongest Basic)1.54ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.1 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity105.97 m³·mol⁻¹ChemAxon
Polarizability42.36 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound594530  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]