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

• ChemBase ID: 219440
• Molecular Formular: C24H25N3O4
• Molecular Mass: 419.473
• Monoisotopic Mass: 419.1845063
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1Cc3c(nc[nH]3)CC1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(N1CCc2c(C1)[nH]cn2)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C24H25N3O4/c1-12-15(4)30-22-14(3)23-18(9-17(12)22)13(2)16(24(29)31-23)5-6-21(28)27-8-7-19-20(10-27)26-11-25-19/h9,11H,5-8,10H2,1-4H3,(H,25,26)
• InChIKey: LNPGVTZJQOGZGC-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)-2,3,5,9-tetramethyl-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)-2,3,5,9-tetramethylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164275350
• PubChem CID: 16409345

CALCULATED PROPERTIES

• Acid pKa: 12.308445
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0514407
• LogD (pH = 7.4): 2.6449919
• Log P: 2.6688535
• Molar Refractivity: 116.9206 cm^3
• Polarizability: 45.14178 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