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

• ChemBase ID: 212618
• Molecular Formular: C31H28N2O6
• Molecular Mass: 524.56382
• Monoisotopic Mass: 524.19473663
• SMILES: n12c(c(c(c1C(=O)C(=O)NC)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)NC
• InChI: InChI=1S/C31H28N2O6/c1-32-31(35)30(34)29-26(18-9-7-6-8-10-18)27(20-11-12-22(36-2)23(16-20)37-3)28-21-17-25(39-5)24(38-4)15-19(21)13-14-33(28)29/h6-17H,1-5H3,(H,32,35)
• InChIKey: OXPMTBAACLCRGR-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]-N-methyl-2-oxoacetamide
• IUPAC Traditional name: 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-N-methyl-2-oxoacetamide

Database IDs

• PubChem SID: 164268528
• PubChem CID: 4965404

CALCULATED PROPERTIES

• Acid pKa: 13.361965
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.1169786
• LogD (pH = 7.4): 4.116978
• Log P: 4.1169786
• Molar Refractivity: 149.5102 cm^3
• Polarizability: 61.182766 Å^3
• Polar Surface Area: 87.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds