NP-MRD: Showing NP-Card for 2-Nonylquinolin-4(1H)-one (NP0138219)

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Record Information

Version

1.0

Created at

2022-05-31 17:16:12 UTC

Updated at

2022-05-31 17:16:12 UTC

NP-MRD ID

NP0138219

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-Nonylquinolin-4(1H)-one

Description

2-Nonyl-1,4-dihydroquinolin-4-one belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group. 2-Nonyl-1,4-dihydroquinolin-4-one is a moderately basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 45 46  0  0  0  0  0  0  0  0999 V2000
    7.3199    0.0978    0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8007    0.2323    0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1400    0.0562   -0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    0.2002   -0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1012   -0.8307    0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -0.7154    0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8863   -0.8960   -0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6057   -0.7860   -0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9546    0.5616   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4336    0.7038    0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9785    1.8608    0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3286    2.0300    0.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8079    3.1101    1.3368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1420    0.9450    0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5111    1.0541    0.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2845   -0.0334    0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7389   -1.2096   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3783   -1.2825   -0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5690   -0.2081    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2352   -0.3147   -0.1105 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7341    0.0527    1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5127   -0.7879   -0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6688    1.0515    0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5104    1.1791    1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4860   -0.6419    1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4015   -0.9801   -1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5654    0.7321   -1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4835    1.2446   -0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1432    0.2182   -1.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4831   -0.5656    1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -1.8507    0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131   -1.4337    1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4234    0.3055    0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522   -1.8757   -1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1450   -0.1249   -1.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1336   -0.8879   -1.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9276   -1.5434    0.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6030    1.3386   -0.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5277    0.7380    1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2945    2.6669    0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8920    1.9779    1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3587    0.0413    0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3891   -2.0423   -0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8993   -2.1726   -0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8216   -1.2151   -0.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 10  1  0
 19 14  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 11 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 20 45  1  0
M  END


  Mrv0541 05041408352D          

 20 21  0  0  0  0            999 V2000
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 15 11  1  0  0  0  0
 15 14  2  0  0  0  0
 16 12  2  0  0  0  0
 17 13  2  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0138219

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C18H25NO/c1-2-3-4-5-6-7-8-11-15-14-18(20)16-12-9-10-13-17(16)19-15/h9-10,12-14H,2-8,11H2,1H3,(H,19,20)

> <INCHI_KEY>
KKRXDNYRUZGPFM-UHFFFAOYSA-N

> <FORMULA>
C18H25NO

> <MOLECULAR_WEIGHT>
271.3972

> <EXACT_MASS>
271.193614427

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.81435001268625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.03

> <JCHEM_LOGP>
5.786505712333334

> <ALOGPS_LOGS>
-5.03

> <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>
87.56879999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.54e-03 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+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   11                                                       
CONECT    9   10   12                                                       
CONECT   10    9   13                                                       
CONECT   11    8   15                                                       
CONECT   12    9   16                                                       
CONECT   13   10   17                                                       
CONECT   14   15   18                                                       
CONECT   15   11   14   19                                                  
CONECT   16   12   17   18                                                  
CONECT   17   13   16   19                                                  
CONECT   18   14   16   20                                                  
CONECT   19   15   17                                                       
CONECT   20   18                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

View in JSmol

Synonyms

Value	Source
2-Nonyl-4-hydroxyquinoline	MeSH
NHQ CPD	MeSH

Chemical Formula

C₁₈H₂₅NO

Average Mass

271.3972 Da

Monoisotopic Mass

271.19361 Da

IUPAC Name

2-nonyl-1,4-dihydroquinolin-4-one

Traditional Name

2-nonyl-1H-quinolin-4-one

CAS Registry Number

55396-45-7

SMILES

CCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1

InChI Identifier

InChI=1S/C18H25NO/c1-2-3-4-5-6-7-8-11-15-14-18(20)16-12-9-10-13-17(16)19-15/h9-10,12-14H,2-8,11H2,1H3,(H,19,20)

InChI Key

KKRXDNYRUZGPFM-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not 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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Quinolones and derivatives

Direct Parent

Hydroquinolones

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 Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	6.03	ALOGPS
logP	5.79	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	11.39	ChemAxon
pKa (Strongest Basic)	1.54	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.1 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	87.57 m³·mol⁻¹	ChemAxon
Polarizability	33.81 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9856730

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 2-Nonylquinolin-4(1H)-one (NP0138219)

MOL for NP0138219 (2-Nonylquinolin-4(1H)-one)

3D MOL for NP0138219 (2-Nonylquinolin-4(1H)-one)

3D SDF for NP0138219 (2-Nonylquinolin-4(1H)-one)

3D-SDF for NP0138219 (2-Nonylquinolin-4(1H)-one)

PDB for NP0138219 (2-Nonylquinolin-4(1H)-one)

3D PDB for NP0138219 (2-Nonylquinolin-4(1H)-one)

SMILES for NP0138219 (2-Nonylquinolin-4(1H)-one)

INCHI for NP0138219 (2-Nonylquinolin-4(1H)-one)

Structure for NP0138219 (2-Nonylquinolin-4(1H)-one)

3D Structure for NP0138219 (2-Nonylquinolin-4(1H)-one)