1-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-(4-methoxyphenyl)pyrrolo[2,1-a]isoquinolin-3-yl]ethan-1-one

• ChemBase ID: 208567
• Molecular Formular: C31H29NO6
• Molecular Mass: 511.56506
• Monoisotopic Mass: 511.19948765
• SMILES: n12c(c(c(c1C(=O)C)c1ccc(cc1)OC)c1cc(c(cc1)OC)OC)c1c(cc2)cc(c(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1)c1c(C(=O)C)n2c(c1c1ccc(c(c1)OC)OC)c1cc(OC)c(cc1cc2)OC
• InChI: InChI=1S/C31H29NO6/c1-18(33)30-28(19-7-10-22(34-2)11-8-19)29(21-9-12-24(35-3)25(16-21)36-4)31-23-17-27(38-6)26(37-5)15-20(23)13-14-32(30)31/h7-17H,1-6H3
• InChIKey: ZIJQNAKWSMAQFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-(4-methoxyphenyl)pyrrolo[2,1-a]isoquinolin-3-yl]ethan-1-one
• IUPAC Traditional name: 1-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-(4-methoxyphenyl)pyrrolo[2,1-a]isoquinolin-3-yl]ethanone

Database IDs

• PubChem SID: 164264477
• PubChem CID: 1784260

CALCULATED PROPERTIES

• Acid pKa: 16.75246
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.5829797
• LogD (pH = 7.4): 4.5829797
• Log P: 4.5829797
• Molar Refractivity: 147.4596 cm^3
• Polarizability: 60.678715 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds