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Showing NP-Card for 4-Acetylimidazo[4,5-c]pyridine (NP0337262)

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Record Information
Version2.0
Created at2024-09-11 10:04:18 UTC
Updated at2024-09-11 10:04:19 UTC
NP-MRD IDNP0337262
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-Acetylimidazo[4,5-c]pyridine
Description4-Acetylimidazo[4,5-c]pyridine belongs to the class of organic compounds known as imidazo-[4,5-c]pyridines. These are organic heterocyclic compounds containing an imidazo-[4,5-c]pyridine ring system. Imidazo-[4,5-c]pyridine consists of an imidazole ring fused to a pyridine, so that the three ring nitrogen atoms are at the 1-, 2-, and 5-position, respectively. 4-Acetylimidazo[4,5-c]pyridine is a strong basic compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337262 (4-Acetylimidazo[4,5-c]pyridine)


  Mrv0541 05061308072D          

 12 13  0  0  0  0            999 V2000
    2.0701    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  3  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  2  0  0  0  0
 10  6  1  0  0  0  0
 11  4  1  0  0  0  0
 11  8  1  0  0  0  0
 12  5  2  0  0  0  0
M  END
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3D MOL for NP0337262 (4-Acetylimidazo[4,5-c]pyridine)

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3D SDF for NP0337262 (4-Acetylimidazo[4,5-c]pyridine)

  Mrv0541 05061308072D          

 12 13  0  0  0  0            999 V2000
    2.0701    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  3  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  2  0  0  0  0
 10  6  1  0  0  0  0
 11  4  1  0  0  0  0
 11  8  1  0  0  0  0
 12  5  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0337262

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)C1=NC=CC2=C1NC=N2

> <INCHI_IDENTIFIER>
InChI=1S/C8H7N3O/c1-5(12)7-8-6(2-3-9-7)10-4-11-8/h2-4H,1H3,(H,10,11)

> <INCHI_KEY>
WTOOGKIOBGXDDY-UHFFFAOYSA-N

> <FORMULA>
C8H7N3O

> <MOLECULAR_WEIGHT>
161.1607

> <EXACT_MASS>
161.058911861

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
15.764104703446897

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{3H-imidazo[4,5-c]pyridin-4-yl}ethan-1-one

> <ALOGPS_LOGP>
0.42

> <JCHEM_LOGP>
-0.014670583666666515

> <ALOGPS_LOGS>
-1.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.489311108464026

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.767317642118794

> <JCHEM_PKA_STRONGEST_BASIC>
4.820174281555458

> <JCHEM_POLAR_SURFACE_AREA>
58.64

> <JCHEM_REFRACTIVITY>
42.8424

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{3H-imidazo[4,5-c]pyridin-4-yl}ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337262 (4-Acetylimidazo[4,5-c]pyridine)
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PDB for NP0337262 (4-Acetylimidazo[4,5-c]pyridine)
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       3.864   6.693   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.530   5.923   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       3.864   3.613   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      -0.268   1.597   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      -0.268   4.089   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       1.197   6.693   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    3    6                                                       
CONECT    3    2    9                                                       
CONECT    4   10   11                                                       
CONECT    5    1    7   12                                                  
CONECT    6    2    8   10                                                  
CONECT    7    5    8    9                                                  
CONECT    8    6    7   11                                                  
CONECT    9    3    7                                                       
CONECT   10    4    6                                                       
CONECT   11    4    8                                                       
CONECT   12    5                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

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3D PDB for NP0337262 (4-Acetylimidazo[4,5-c]pyridine)
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SMILES for NP0337262 (4-Acetylimidazo[4,5-c]pyridine)
CC(=O)C1=NC=CC2=C1NC=N2
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INCHI for NP0337262 (4-Acetylimidazo[4,5-c]pyridine)
InChI=1S/C8H7N3O/c1-5(12)7-8-6(2-3-9-7)10-4-11-8/h2-4H,1H3,(H,10,11)
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Synonyms
ValueSource
1-(1H-Imidazo[4,5-c]pyridin-4-yl)ethanone, 9ciHMDB
2-Acetylpyrido[3,4-D]imidazole (incorr.)HMDB
Chemical FormulaC8H7N3O
Average Mass161.1607 Da
Monoisotopic Mass161.05891 Da
IUPAC Name1-{3H-imidazo[4,5-c]pyridin-4-yl}ethan-1-one
Traditional Name1-{3H-imidazo[4,5-c]pyridin-4-yl}ethanone
CAS Registry NumberNot Available
SMILES
CC(=O)C1=NC=CC2=C1NC=N2
InChI Identifier
InChI=1S/C8H7N3O/c1-5(12)7-8-6(2-3-9-7)10-4-11-8/h2-4H,1H3,(H,10,11)
InChI KeyWTOOGKIOBGXDDY-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 imidazo-[4,5-c]pyridines. These are organic heterocyclic compounds containing an imidazo-[4,5-c]pyridine ring system. Imidazo-[4,5-c]pyridine consists of an imidazole ring fused to a pyridine, so that the three ring nitrogen atoms are at the 1-, 2-, and 5-position, respectively.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassImidazopyridines  
Sub ClassImidazo-[4,5-c]pyridines  
Direct ParentImidazo-[4,5-c]pyridines  
Alternative Parents
Substituents
  • Imidazo-[4,5-c]pyridine
    • 

  • Aryl alkyl ketone
    • 

  • Aryl ketone
    • 

  • Pyridine
    • 

  • Azole
    • 

  • Imidazole
    • 

  • Heteroaromatic compound
    • 

  • Ketone
    • 

  • Azacycle
    • 

  • Organic nitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen 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
logP0.42ALOGPS
logP-0.015ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)9.77ChemAxon
pKa (Strongest Basic)4.82ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area58.64 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity42.84 m³·mol⁻¹ChemAxon
Polarizability15.76 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0034888  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013464  
KNApSAcK IDNot Available
Chemspider ID501779  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound577206  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available