methyl 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-2-oxoacetate

• ChemBase ID: 212459
• Molecular Formular: C31H27NO7
• Molecular Mass: 525.54858
• Monoisotopic Mass: 525.17875221
• SMILES: n12c(c(c(c1C(=O)C(=O)OC)c1ccccc1)c1cc(c(cc1)OC)OC)c1c(cc2)cc(c(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)c1c(c2ccccc2)c(n2c1c1cc(OC)c(cc1cc2)OC)C(=O)C(=O)OC
• InChI: InChI=1S/C31H27NO7/c1-35-22-12-11-20(16-23(22)36-2)27-26(18-9-7-6-8-10-18)29(30(33)31(34)39-5)32-14-13-19-15-24(37-3)25(38-4)17-21(19)28(27)32/h6-17H,1-5H3
• InChIKey: SPROZNQIYGDBTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-2-oxoacetate
• IUPAC Traditional name: methyl 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-2-oxoacetate

Database IDs

• PubChem SID: 164268369
• PubChem CID: 4964986

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.0794725
• LogD (pH = 7.4): 5.0794725
• Log P: 5.0794725
• Molar Refractivity: 147.5604 cm^3
• Polarizability: 60.723827 Å^3
• Polar Surface Area: 84.7 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds