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Showing NP-Card for 3-Acetyl-2,7-naphthyridine (NP0084992)

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Record Information
Version2.0
Created at2022-04-29 05:35:14 UTC
Updated at2022-04-29 05:35:15 UTC
NP-MRD IDNP0084992
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Acetyl-2,7-naphthyridine
Description3-Acetyl-2,7-naphthyridine, also known as naphthyridylmethylketone, belongs to the class of organic compounds known as naphthyridines. Naphthyridines are compounds containing a naphthyridine moiety, a naphthalene in which a carbon atom has been replaced by a nitrogen in each of the two rings. The naphthyridine skeleton can also be described as an assembly two fused pyridine rings, which do not share their nitrogen atom. 3-Acetyl-2,7-naphthyridine is a strong basic compound (based on its pKa). Outside of the human body, 3-Acetyl-2,7-naphthyridine has been detected, but not quantified in, a few different foods, such as fats and oils, herbs and spices, and tea. 3-Acetyl-2,7-naphthyridine is found in Valeriana officinalis . This could make 3-acetyl-2,7-naphthyridine a potential biomarker for the consumption of these foods.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0084992 (3-Acetyl-2,7-naphthyridine)


  Mrv0541 05061309412D          

 13 14  0  0  0  0            999 V2000
    5.0013   -0.4125    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
    0.7145   -0.4125    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
    2.1434   -0.4125    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  2  0  0  0  0
 10  7  1  0  0  0  0
 11  3  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 12 10  1  0  0  0  0
 13  7  2  0  0  0  0
M  END
Download

3D MOL for NP0084992 (3-Acetyl-2,7-naphthyridine)

     RDKit          3D

 21 22  0  0  0  0  0  0  0  0999 V2000
   -3.7316   -0.0056    0.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5511   -0.8688    0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6565   -2.0795   -0.0692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2317   -0.2392    0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1252   -0.9962   -0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417   -0.4256   -0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2560   -1.1705   -0.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4851   -0.5640   -0.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5703    0.7433   -0.3387 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4915    1.4746   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280    0.9237    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1156    1.6725    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0735    1.0655    0.3740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3713    0.8631    1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4440   -0.6155    1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1991    0.4071   -0.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2134   -2.0594   -0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1145   -2.2347   -0.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3775   -1.1588   -0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5767    2.5528    0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2404    2.7153    0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  4  1  0
 11  6  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  5 17  1  0
  7 18  1  0
  8 19  1  0
 10 20  1  0
 12 21  1  0
M  END
Download

3D SDF for NP0084992 (3-Acetyl-2,7-naphthyridine)


  Mrv0541 05061309412D          

 13 14  0  0  0  0            999 V2000
    5.0013   -0.4125    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
    0.7145   -0.4125    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
    2.1434   -0.4125    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  2  0  0  0  0
 10  7  1  0  0  0  0
 11  3  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 12 10  1  0  0  0  0
 13  7  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0084992

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)C1=CC2=CC=NC=C2C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H8N2O/c1-7(13)10-4-8-2-3-11-5-9(8)6-12-10/h2-6H,1H3

> <INCHI_KEY>
VBBXXOOMKKQNNS-UHFFFAOYSA-N

> <FORMULA>
C10H8N2O

> <MOLECULAR_WEIGHT>
172.1833

> <EXACT_MASS>
172.063662888

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.609013058762436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2,7-naphthyridin-3-yl)ethan-1-one

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
0.47087556300000005

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.907295555759262

> <JCHEM_PKA_STRONGEST_BASIC>
4.3766330605387544

> <JCHEM_POLAR_SURFACE_AREA>
42.85

> <JCHEM_REFRACTIVITY>
48.2252

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2,7-naphthyridin-3-yl)ethanone

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0084992 (3-Acetyl-2,7-naphthyridine)

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PDB for NP0084992 (3-Acetyl-2,7-naphthyridine)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       6.668  -2.310   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    3    8                                                       
CONECT    3    2   11                                                       
CONECT    4    8   10                                                       
CONECT    5    9   11                                                       
CONECT    6    9   12                                                       
CONECT    7    1   10   13                                                  
CONECT    8    2    4    9                                                  
CONECT    9    5    6    8                                                  
CONECT   10    4    7   12                                                  
CONECT   11    3    5                                                       
CONECT   12    6   10                                                       
CONECT   13    7                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

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3D PDB for NP0084992 (3-Acetyl-2,7-naphthyridine)
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SMILES for NP0084992 (3-Acetyl-2,7-naphthyridine)
CC(=O)C1=CC2=CC=NC=C2C=N1
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INCHI for NP0084992 (3-Acetyl-2,7-naphthyridine)
InChI=1S/C10H8N2O/c1-7(13)10-4-8-2-3-11-5-9(8)6-12-10/h2-6H,1H3
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View in JSmol
Synonyms
ValueSource
1-(2,7-Naphthyridin-3-yl)-ethanoneHMDB
1-(2,7-Naphthyridin-3-yl)ethanone, 9ciHMDB
2,7-Naphthyridine-3-methylketoneHMDB
NaphthyridylmethylketoneHMDB
3-Acetyl-2,7-naphthyridineMeSH
Chemical FormulaC10H8N2O
Average Mass172.1833 Da
Monoisotopic Mass172.06366 Da
IUPAC Name1-(2,7-naphthyridin-3-yl)ethan-1-one
Traditional Name1-(2,7-naphthyridin-3-yl)ethanone
CAS Registry NumberNot Available
SMILES
CC(=O)C1=CC2=CC=NC=C2C=N1
InChI Identifier
InChI=1S/C10H8N2O/c1-7(13)10-4-8-2-3-11-5-9(8)6-12-10/h2-6H,1H3
InChI KeyVBBXXOOMKKQNNS-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Valeriana officinalisPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as naphthyridines. Naphthyridines are compounds containing a naphthyridine moiety, a naphthalene in which a carbon atom has been replaced by a nitrogen in each of the two rings. The naphthyridine skeleton can also be described as an assembly two fused pyridine rings, which do not share their nitrogen atom.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassDiazanaphthalenes  
Sub ClassNaphthyridines  
Direct ParentNaphthyridines  
Alternative Parents
Substituents
  • Naphthyridine
    • 

  • Aryl alkyl ketone
    • 

  • Aryl ketone
    • 

  • Pyridine
    • 

  • Heteroaromatic compound
    • 

  • Ketone
    • 

  • 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
logP0.98ALOGPS
logP0.47ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)14.91ChemAxon
pKa (Strongest Basic)4.38ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area42.85 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity48.23 m³·mol⁻¹ChemAxon
Polarizability17.61 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0037296  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016315  
KNApSAcK IDNot Available
Chemspider ID137230  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound155795  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available