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

• ChemBase ID: 223903
• Molecular Formular: C23H26N2O6
• Molecular Mass: 426.46234
• Monoisotopic Mass: 426.17908656
• SMILES: N1(C(=O)C(CC1=O)N1Cc2c(cc(c(c2)OC)OC)CC1)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)N1C(=O)CC(C1=O)N1CCc2c(C1)cc(c(c2)OC)OC)OC
• InChI: InChI=1S/C23H26N2O6/c1-28-16-5-6-19(29-2)17(11-16)25-22(26)12-18(23(25)27)24-8-7-14-9-20(30-3)21(31-4)10-15(14)13-24/h5-6,9-11,18H,7-8,12-13H2,1-4H3
• InChIKey: MKQBXXOZAACHFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279813
• PubChem CID: 43833285

CALCULATED PROPERTIES

• Acid pKa: 13.731672
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.5462005
• LogD (pH = 7.4): 2.00491
• Log P: 2.0154276
• Molar Refractivity: 113.7957 cm^3
• Polarizability: 44.17065 Å^3
• Polar Surface Area: 77.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds