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

• ChemBase ID: 219530
• Molecular Formular: C23H23N3O4
• Molecular Mass: 405.44642
• Monoisotopic Mass: 405.16885623
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1Cc3c(nc[nH]3)CC1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(N1CCc2c(C1)[nH]cn2)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C23H23N3O4/c1-12-10-29-21-14(3)22-17(8-16(12)21)13(2)15(23(28)30-22)4-5-20(27)26-7-6-18-19(9-26)25-11-24-18/h8,10-11H,4-7,9H2,1-3H3,(H,24,25)
• InChIKey: ISZTYBLQSWBPDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275440
• PubChem CID: 16409432

CALCULATED PROPERTIES

• Acid pKa: 12.308445
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8518792
• LogD (pH = 7.4): 2.4454305
• Log P: 2.4692922
• Molar Refractivity: 111.7709 cm^3
• Polarizability: 43.37968 Å^3
• Polar Surface Area: 88.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds