9-(2-{3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethoxy)-5,5-dimethyl-6,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one

• ChemBase ID: 220805
• Molecular Formular: C25H27N3O5
• Molecular Mass: 449.49898
• Monoisotopic Mass: 449.19507098
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(cc2OCC(=O)N2Cc3c(nc[nH]3)CC2)OC(CC1)(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)[nH]cn2)COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C25H27N3O5/c1-25(2)8-6-16-19(33-25)10-20(22-14-4-3-5-15(14)24(30)32-23(16)22)31-12-21(29)28-9-7-17-18(11-28)27-13-26-17/h10,13H,3-9,11-12H2,1-2H3,(H,26,27)
• InChIKey: NXNCGHCUVLMWNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2-{3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethoxy)-5,5-dimethyl-6,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-16-one
• IUPAC Traditional name: 9-(2-{3H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethoxy)-5,5-dimethyl-6,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-16-one

Database IDs

• PubChem SID: 164276715
• PubChem CID: 42506869

CALCULATED PROPERTIES

• Acid pKa: 12.308386
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4221168
• LogD (pH = 7.4): 2.0156617
• Log P: 2.039523
• Molar Refractivity: 120.7574 cm^3
• Polarizability: 46.380764 Å^3
• Polar Surface Area: 93.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds