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Showing NP-Card for 1-methyl-1,4-dihydro-2,7-naphthyridin-3-ol (NP0258734)

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Record Information
Version2.0
Created at2022-09-08 00:20:15 UTC
Updated at2022-09-08 00:20:15 UTC
NP-MRD IDNP0258734
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-methyl-1,4-dihydro-2,7-naphthyridin-3-ol
Description1-Methyl-1,4-dihydro-2,7-naphthyridin-3-ol 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 Naphthyridines are compounds containing a naphthyridine moiety, a naphthalene in which a carbon atom has been replaced by a nitrogen in each of the two rings.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. 1-methyl-1,4-dihydro-2,7-naphthyridin-3-ol is found in Syringa vulgaris. 1-Methyl-1,4-dihydro-2,7-naphthyridin-3-ol is a strong basic compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0258734 (1-methyl-1,4-dihydro-2,7-naphthyridin-3-ol)


  Mrv1533004161513292D          

 12 13  0  0  0  0            999 V2000
    1.4289   -2.4750    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
    0.7145   -1.2375    0.0000 N   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
    0.0000    0.0000    0.0000 O   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
    2.1434   -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
    3.5724   -0.4125    0.0000 C   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
    2.8579   -1.6500    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
  1  2  1  0  0  0  0
  2  3  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
  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  2  0  0  0  0
  2 12  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
Download

3D MOL for NP0258734 (1-methyl-1,4-dihydro-2,7-naphthyridin-3-ol)

     RDKit          3D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -2.0510   -0.7826    0.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2987   -0.4423   -0.4338 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6361    0.9086   -0.8006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8042    1.9996   -0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2171    3.1607   -0.6877 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5285    1.7962    0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9825    0.3846    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3130    0.1209    0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8257   -1.1526    0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9654   -2.1467   -0.2079 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6443   -1.9771   -0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1446   -0.6732   -0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6273    0.1038    1.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3430   -1.0382    1.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8167   -1.5725    0.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7151   -1.1163   -1.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5043    1.0948   -1.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2644    2.4977   -0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4524    2.0531    1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0361    0.9085    0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.3458    0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0465   -2.7810   -0.5954 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  2  1  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  6
  3 17  1  0
  6 18  1  0
  6 19  1  0
  8 20  1  0
  9 21  1  0
 11 22  1  0
M  END
Download

3D SDF for NP0258734 (1-methyl-1,4-dihydro-2,7-naphthyridin-3-ol)


  Mrv1533004161513292D          

 12 13  0  0  0  0            999 V2000
    1.4289   -2.4750    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
    0.7145   -1.2375    0.0000 N   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
    0.0000    0.0000    0.0000 O   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
    2.1434   -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
    3.5724   -0.4125    0.0000 C   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
    2.8579   -1.6500    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
  1  2  1  0  0  0  0
  2  3  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
  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  2  0  0  0  0
  2 12  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0258734

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1NC(=O)CC2=CC=NC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C9H10N2O/c1-6-8-5-10-3-2-7(8)4-9(12)11-6/h2-3,5-6H,4H2,1H3,(H,11,12)

> <INCHI_KEY>
OBDOEALFYPWTOK-UHFFFAOYSA-N

> <FORMULA>
C9H10N2O

> <MOLECULAR_WEIGHT>
162.192

> <EXACT_MASS>
162.07931295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
16.766251691720417

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-3-one

> <ALOGPS_LOGP>
-0.04

> <JCHEM_LOGP>
-0.022142543666666833

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.533996578272152

> <JCHEM_PKA_STRONGEST_BASIC>
4.713760991741276

> <JCHEM_POLAR_SURFACE_AREA>
41.99

> <JCHEM_REFRACTIVITY>
44.901

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-2,4-dihydro-1H-2,7-naphthyridin-3-one

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0258734 (1-methyl-1,4-dihydro-2,7-naphthyridin-3-ol)

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PDB for NP0258734 (1-methyl-1,4-dihydro-2,7-naphthyridin-3-ol)
HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.667   0.000   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       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       6.668  -2.310   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    2    7                                                  
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

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3D PDB for NP0258734 (1-methyl-1,4-dihydro-2,7-naphthyridin-3-ol)
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SMILES for NP0258734 (1-methyl-1,4-dihydro-2,7-naphthyridin-3-ol)
CC1NC(=O)CC2=CC=NC=C12
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INCHI for NP0258734 (1-methyl-1,4-dihydro-2,7-naphthyridin-3-ol)
InChI=1S/C9H10N2O/c1-6-8-5-10-3-2-7(8)4-9(12)11-6/h2-3,5-6H,4H2,1H3,(H,11,12)
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View in JSmol
SynonymsNot Available
Chemical FormulaC9H10N2O
Average Mass162.1920 Da
Monoisotopic Mass162.07931 Da
IUPAC Name1-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-3-one
Traditional Name1-methyl-2,4-dihydro-1H-2,7-naphthyridin-3-one
CAS Registry NumberNot Available
SMILES
CC1NC(=O)CC2=CC=NC=C12
InChI Identifier
InChI=1S/C9H10N2O/c1-6-8-5-10-3-2-7(8)4-9(12)11-6/h2-3,5-6H,4H2,1H3,(H,11,12)
InChI KeyOBDOEALFYPWTOK-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Syringa vulgarisLOTUS Database
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
    • 

  • Pyridine
    • 

  • Heteroaromatic compound
    • 

  • Carboxamide group
    • 

  • Lactam
    • 

  • Secondary carboxylic acid amide
    • 

  • Carboxylic acid derivative
    • 

  • Azacycle
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic nitrogen compound
    • 

  • Carbonyl group
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP-0.04ALOGPS
logP-0.022ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)12.53ChemAxon
pKa (Strongest Basic)4.71ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area41.99 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity44.9 m³·mol⁻¹ChemAxon
Polarizability16.77 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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 Compound21763825  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]