2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-2-oxo-N-(oxolan-2-ylmethyl)acetamide

• ChemBase ID: 215396
• Molecular Formular: C35H34N2O7
• Molecular Mass: 594.65366
• Monoisotopic Mass: 594.23660144
• SMILES: n12c(c(c(c1C(=O)C(=O)NCC1OCCC1)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)NCC1CCCO1
• InChI: InChI=1S/C35H34N2O7/c1-40-26-13-12-23(18-27(26)41-2)31-30(21-9-6-5-7-10-21)33(34(38)35(39)36-20-24-11-8-16-44-24)37-15-14-22-17-28(42-3)29(43-4)19-25(22)32(31)37/h5-7,9-10,12-15,17-19,24H,8,11,16,20H2,1-4H3,(H,36,39)
• InChIKey: FQCRZQTXGWDHMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-2-oxo-N-(oxolan-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-2-oxo-N-(oxolan-2-ylmethyl)acetamide

Database IDs

• PubChem SID: 164271306
• PubChem CID: 16405995

CALCULATED PROPERTIES

• Acid pKa: 12.2108345
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 4.5355673
• LogD (pH = 7.4): 4.5355616
• Log P: 4.5355673
• Molar Refractivity: 167.7649 cm^3
• Polarizability: 68.48914 Å^3
• Polar Surface Area: 96.73 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds