NP-MRD: Showing NP-Card for 2-Undecyl-4(1H)-quinolinone N-oxide (NP0335988)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-09-11 04:12:05 UTC

Updated at

2024-09-11 04:12:05 UTC

NP-MRD ID

NP0335988

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-Undecyl-4(1H)-quinolinone N-oxide

Description

2-Undecyl-4(1H)-quinolinone N-oxide 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 2-Undecyl-4(1H)-quinolinone N-oxide.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262306442D          

 23 24  0  0  0  0            999 V2000
   -1.7835   -0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4992   -0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4992    0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2134    0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2134    1.6514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9291    0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6447    0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3590    0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3590   -0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6447   -0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9291   -0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2134   -0.8257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0693   -0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3550   -0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3592   -0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734   -0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7877   -0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020   -0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305   -0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6447   -0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3590   -0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2134   -1.6514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  2  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 23  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335988

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCC1=CC(=O)C2=C(C=CC=C2)N1=O

> <INCHI_IDENTIFIER>
InChI=1/C20H29NO2/c1-2-3-4-5-6-7-8-9-10-13-17-16-20(22)18-14-11-12-15-19(18)21(17)23/h11-12,14-16,21H,2-10,13H2,1H3

> <INCHI_KEY>
PVFSIEJKJIGBCQ-UHFFFAOYNA-N

> <FORMULA>
C20H29NO2

> <MOLECULAR_WEIGHT>
315.457

> <EXACT_MASS>
315.219829178

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
38.880945403287654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-undecyl-1,4-dihydro-1lambda5-quinoline-1,4-dione

> <JCHEM_LOGP>
0.4704000000000006

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.83261979572283

> <JCHEM_PKA_STRONGEST_BASIC>
3.1508549572922973

> <JCHEM_POLAR_SURFACE_AREA>
57.61

> <JCHEM_REFRACTIVITY>
107.04780000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-undecyl-1H-1lambda5-quinoline-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -3.329  -1.541   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.665  -0.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.665   0.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.998   1.541   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.998   3.083   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -7.334   0.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.670   1.541   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.003   0.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.003  -0.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.670  -1.541   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.334  -0.771   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -5.998  -1.541   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -1.996  -0.771   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.663  -1.541   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.671  -0.771   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.004  -1.541   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.337  -0.771   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.670  -1.541   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.004  -0.771   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.337  -1.541   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.670  -0.771   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.003  -1.541   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.998  -3.083   0.000  0.00  0.00           O+0
CONECT    1    2   13                                                       
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    6   10   12                                                  
CONECT   12    2   11   23                                                  
CONECT   13    1   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   12                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₉NO₂

Average Mass

315.4570 Da

Monoisotopic Mass

315.21983 Da

IUPAC Name

2-undecyl-1,4-dihydro-1lambda5-quinoline-1,4-dione

Traditional Name

2-undecyl-1H-1lambda5-quinoline-1,4-dione

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCC1=CC(=O)C2=C(C=CC=C2)N1=O

InChI Identifier

InChI=1/C20H29NO2/c1-2-3-4-5-6-7-8-9-10-13-17-16-20(22)18-14-11-12-15-19(18)21(17)23/h11-12,14-16,21H,2-10,13H2,1H3

InChI Key

PVFSIEJKJIGBCQ-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as hydroquinolones. These 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
Aryl ketone
Benzenoid
Ketone
Disubstituted n-oxide
N-oxide
Azacycle
Organic nitrogen compound
Organic zwitterion
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen 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	0.47	ChemAxon
pKa (Strongest Acidic)	13.83	ChemAxon
pKa (Strongest Basic)	3.15	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	57.61 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	107.05 m³·mol⁻¹	ChemAxon
Polarizability	38.88 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 2-Undecyl-4(1H)-quinolinone N-oxide (NP0335988)

MOL for NP0335988 (2-Undecyl-4(1H)-quinolinone N-oxide)

3D MOL for NP0335988 (2-Undecyl-4(1H)-quinolinone N-oxide)

3D SDF for NP0335988 (2-Undecyl-4(1H)-quinolinone N-oxide)

3D-SDF for NP0335988 (2-Undecyl-4(1H)-quinolinone N-oxide)

PDB for NP0335988 (2-Undecyl-4(1H)-quinolinone N-oxide)

3D PDB for NP0335988 (2-Undecyl-4(1H)-quinolinone N-oxide)

SMILES for NP0335988 (2-Undecyl-4(1H)-quinolinone N-oxide)

INCHI for NP0335988 (2-Undecyl-4(1H)-quinolinone N-oxide)

Structure for NP0335988 (2-Undecyl-4(1H)-quinolinone N-oxide)

3D Structure for NP0335988 (2-Undecyl-4(1H)-quinolinone N-oxide)