1-[14-(3,4-dimethoxyphenyl)-10-(furan-2-yl)-12-hydroxy-2,9-diazatricyclo[9.4.0.03,8]pentadeca-1,3,5,7,11-pentaen-9-yl]ethan-1-one

• ChemBase ID: 194218
• Molecular Formular: C27H26N2O5
• Molecular Mass: 458.50574
• Monoisotopic Mass: 458.18417194
• SMILES: C12=C(CC(CC2=Nc2c(N(C1c1occc1)C(=O)C)cccc2)c1cc(c(cc1)OC)OC)O
• Canonical SMILES: COc1ccc(cc1OC)C1CC(=C2C(=Nc3ccccc3N(C2c2ccco2)C(=O)C)C1)O
• InChI: InChI=1S/C27H26N2O5/c1-16(30)29-21-8-5-4-7-19(21)28-20-13-18(17-10-11-23(32-2)25(15-17)33-3)14-22(31)26(20)27(29)24-9-6-12-34-24/h4-12,15,18,27,31H,13-14H2,1-3H3
• InChIKey: RYOHQUMVBIBPHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[14-(3,4-dimethoxyphenyl)-10-(furan-2-yl)-12-hydroxy-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1,3,5,7,11-pentaen-9-yl]ethan-1-one
• IUPAC Traditional name: 1-[14-(3,4-dimethoxyphenyl)-10-(furan-2-yl)-12-hydroxy-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1,3,5,7,11-pentaen-9-yl]ethanone

Database IDs

• PubChem SID: 164250128
• PubChem CID: 3467967

CALCULATED PROPERTIES

• Acid pKa: 7.9671984
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.504619
• LogD (pH = 7.4): 3.4020464
• Log P: 3.506122
• Molar Refractivity: 130.2257 cm^3
• Polarizability: 48.74015 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds