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

• ChemBase ID: 223292
• Molecular Formular: C22H24N2O5
• Molecular Mass: 396.43636
• Monoisotopic Mass: 396.16852188
• SMILES: N1(C(=O)C(CC1=O)N1Cc2c(cc(c(c2)OC)OC)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)CC(C1=O)N1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C22H24N2O5/c1-27-17-6-4-16(5-7-17)24-21(25)12-18(22(24)26)23-9-8-14-10-19(28-2)20(29-3)11-15(14)13-23/h4-7,10-11,18H,8-9,12-13H2,1-3H3
• InChIKey: QJWIGCRNPRIDQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279202
• PubChem CID: 43833235

CALCULATED PROPERTIES

• Acid pKa: 13.788548
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.4851419
• LogD (pH = 7.4): 2.1523895
• Log P: 2.1730988
• Molar Refractivity: 107.3325 cm^3
• Polarizability: 41.634136 Å^3
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds