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

• ChemBase ID: 223788
• Molecular Formular: C22H24N2O4
• Molecular Mass: 380.43696
• Monoisotopic Mass: 380.17360726
• SMILES: N1(C(=O)C(CC1=O)N1Cc2c(cc(c(c2)OC)OC)CC1)Cc1ccccc1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CC(=O)N(C1=O)Cc1ccccc1
• InChI: InChI=1S/C22H24N2O4/c1-27-19-10-16-8-9-23(14-17(16)11-20(19)28-2)18-12-21(25)24(22(18)26)13-15-6-4-3-5-7-15/h3-7,10-11,18H,8-9,12-14H2,1-2H3
• InChIKey: PRBRYQMICQQBFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279698
• PubChem CID: 43832182

CALCULATED PROPERTIES

• Acid pKa: 16.884964
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5202484
• LogD (pH = 7.4): 2.3628857
• Log P: 2.3972847
• Molar Refractivity: 105.7043 cm^3
• Polarizability: 40.959557 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds