3-(3-{3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-3-oxopropyl)-5-methoxy-4,8,8-trimethyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one

• ChemBase ID: 219324
• Molecular Formular: C25H29N3O5
• Molecular Mass: 451.51486
• Monoisotopic Mass: 451.21072104
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1Cc3c(nc[nH]3)CC1)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CCC(=O)N1CCc3c(C1)[nH]cn3)c(=O)o2
• InChI: InChI=1S/C25H29N3O5/c1-14-15(5-6-21(29)28-10-8-17-18(12-28)27-13-26-17)24(30)32-23-16-7-9-25(2,3)33-19(16)11-20(31-4)22(14)23/h11,13H,5-10,12H2,1-4H3,(H,26,27)
• InChIKey: SIJKBQQMVKLSPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-{3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-3-oxopropyl)-5-methoxy-4,8,8-trimethyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one
• IUPAC Traditional name: 3-(3-{3H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-3-oxopropyl)-5-methoxy-4,8,8-trimethyl-9H,10H-pyrano[2,3-h]chromen-2-one

Database IDs

• PubChem SID: 164275234
• PubChem CID: 16409232

CALCULATED PROPERTIES

• Acid pKa: 12.308445
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5321795
• LogD (pH = 7.4): 2.1257305
• Log P: 2.1495922
• Molar Refractivity: 122.7414 cm^3
• Polarizability: 47.10122 Å^3
• Polar Surface Area: 93.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds