8-(2-{3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-2,3,4,9-tetramethyl-7H-furo[2,3-f]chromen-7-one

• ChemBase ID: 219240
• Molecular Formular: C23H23N3O4
• Molecular Mass: 405.44642
• Monoisotopic Mass: 405.16885623
• SMILES: c1(c(c2c3oc(c(c3c(cc2oc1=O)C)C)C)C)CC(=O)N1Cc2c(nc[nH]2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)[nH]cn2)Cc1c(=O)oc2c(c1C)c1oc(c(c1c(c2)C)C)C
• InChI: InChI=1S/C23H23N3O4/c1-11-7-18-21(22-20(11)12(2)14(4)29-22)13(3)15(23(28)30-18)8-19(27)26-6-5-16-17(9-26)25-10-24-16/h7,10H,5-6,8-9H2,1-4H3,(H,24,25)
• InChIKey: LKPMXJXCSPVWBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2-{3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-2,3,4,9-tetramethyl-7H-furo[2,3-f]chromen-7-one
• IUPAC Traditional name: 8-(2-{3H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-2,3,4,9-tetramethylfuro[2,3-f]chromen-7-one

Database IDs

• PubChem SID: 164275150
• PubChem CID: 16409154

CALCULATED PROPERTIES

• Acid pKa: 12.306116
• 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: 43.30248 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