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

• ChemBase ID: 200940
• Molecular Formular: C30H29NO8
• Molecular Mass: 531.55316
• Monoisotopic Mass: 531.18931689
• SMILES: c12C(=O)OC(c1ccc(c2OC)OC)c1c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC
• Canonical SMILES: COc1cc(c(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC)C1OC(=O)c2c1ccc(c2OC)OC
• InChI: InChI=1S/C30H29NO8/c1-33-22-8-7-18-27(29(22)38-6)30(32)39-28(18)20-15-26(37-5)24(35-3)13-17(20)11-21-19-14-25(36-4)23(34-2)12-16(19)9-10-31-21/h7-10,12-15,28H,11H2,1-6H3
• InChIKey: XVBAHBRKDFHVCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256850
• PubChem CID: 3648525

CALCULATED PROPERTIES

• Acid pKa: 15.379652
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 3.527554
• LogD (pH = 7.4): 4.0871735
• Log P: 4.103677
• Molar Refractivity: 143.3066 cm^3
• Polarizability: 56.675655 Å^3
• Polar Surface Area: 94.57 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds