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

• ChemBase ID: 215650
• Molecular Formular: C32H30N2O7
• Molecular Mass: 554.5898
• Monoisotopic Mass: 554.20530131
• SMILES: n12c(c(c(c1C(=O)C(=O)NCCO)c1ccccc1)c1cc(c(cc1)OC)OC)c1c(cc2)cc(c(c1)OC)OC
• Canonical SMILES: OCCNC(=O)C(=O)c1n2ccc3c(c2c(c1c1ccccc1)c1ccc(c(c1)OC)OC)cc(c(c3)OC)OC
• InChI: InChI=1S/C32H30N2O7/c1-38-23-11-10-21(17-24(23)39-2)28-27(19-8-6-5-7-9-19)30(31(36)32(37)33-13-15-35)34-14-12-20-16-25(40-3)26(41-4)18-22(20)29(28)34/h5-12,14,16-18,35H,13,15H2,1-4H3,(H,33,37)
• InChIKey: PGSMPWHUENOIMV-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-(2-hydroxyethyl)-2-oxoacetamide
• IUPAC Traditional name: 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-N-(2-hydroxyethyl)-2-oxoacetamide

Database IDs

• PubChem SID: 164271560
• PubChem CID: 16406217

CALCULATED PROPERTIES

• Acid pKa: 12.211073
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 3.4268763
• LogD (pH = 7.4): 3.4268706
• Log P: 3.4268765
• Molar Refractivity: 155.8025 cm^3
• Polarizability: 63.614616 Å^3
• Polar Surface Area: 107.73 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds