3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-1-(3,4,5-trimethoxyphenyl)pyrrolidine-2,5-dione

• ChemBase ID: 224003
• Molecular Formular: C24H28N2O7
• Molecular Mass: 456.48832
• Monoisotopic Mass: 456.18965125
• SMILES: N1(C(=O)C(CC1=O)N1Cc2c(cc(c(c2)OC)OC)CC1)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C1CC(=O)N(C1=O)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C24H28N2O7/c1-29-18-8-14-6-7-25(13-15(14)9-19(18)30-2)17-12-22(27)26(24(17)28)16-10-20(31-3)23(33-5)21(11-16)32-4/h8-11,17H,6-7,12-13H2,1-5H3
• InChIKey: ZWXBPUOMKREOHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-1-(3,4,5-trimethoxyphenyl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(3,4,5-trimethoxyphenyl)pyrrolidine-2,5-dione

Database IDs

• PubChem SID: 164279913
• PubChem CID: 43833286

CALCULATED PROPERTIES

• Acid pKa: 13.777701
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 1.3012993
• LogD (pH = 7.4): 1.8437505
• Log P: 1.8577564
• Molar Refractivity: 120.2589 cm^3
• Polarizability: 46.711506 Å^3
• Polar Surface Area: 86.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds