6-(2-{3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-2,3,5,9-tetramethyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 219397
• Molecular Formular: C23H23N3O4
• Molecular Mass: 405.44642
• Monoisotopic Mass: 405.16885623
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N1Cc3c(nc[nH]3)CC1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(N1CCc2c(C1)[nH]cn2)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C23H23N3O4/c1-11-14(4)29-21-13(3)22-16(7-15(11)21)12(2)17(23(28)30-22)8-20(27)26-6-5-18-19(9-26)25-10-24-18/h7,10H,5-6,8-9H2,1-4H3,(H,24,25)
• InChIKey: HLOWYNFPHGKIEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-{3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-2,3,5,9-tetramethyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 6-(2-{3H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-2,3,5,9-tetramethylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164275307
• PubChem CID: 16409300

CALCULATED PROPERTIES

• Acid pKa: 12.306589
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6068732
• LogD (pH = 7.4): 2.2004232
• Log P: 2.224285
• Molar Refractivity: 112.3196 cm^3
• Polarizability: 43.301926 Å^3
• Polar Surface Area: 88.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds