3-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-1,3-dihydro-2-benzofuran-1-one

• ChemBase ID: 221312
• Molecular Formular: C28H25NO6
• Molecular Mass: 471.5012
• Monoisotopic Mass: 471.16818753
• SMILES: C1(OC(=O)c2c1cccc2)c1c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC
• Canonical SMILES: COc1cc(Cc2nccc3c2cc(OC)c(c3)OC)c(cc1OC)C1OC(=O)c2c1cccc2
• InChI: InChI=1S/C28H25NO6/c1-31-23-12-16-9-10-29-22(20(16)14-25(23)33-3)11-17-13-24(32-2)26(34-4)15-21(17)27-18-7-5-6-8-19(18)28(30)35-27/h5-10,12-15,27H,11H2,1-4H3
• InChIKey: SCPZQUPPLZWMOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: 3-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-3H-2-benzofuran-1-one

Database IDs

• PubChem SID: 164277222
• PubChem CID: 16649396

CALCULATED PROPERTIES

• Acid pKa: 15.52469
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.8428965
• LogD (pH = 7.4): 4.402516
• Log P: 4.4190197
• Molar Refractivity: 130.3802 cm^3
• Polarizability: 51.630703 Å^3
• Polar Surface Area: 76.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds