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

• ChemBase ID: 223210
• Molecular Formular: C23H24N2O5
• Molecular Mass: 408.44706
• Monoisotopic Mass: 408.16852188
• SMILES: N1(C(=O)C(CC1=O)N1Cc2c(cc(c(c2)OC)OC)CC1)c1ccc(C(=O)C)cc1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CC(=O)N(C1=O)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C23H24N2O5/c1-14(26)15-4-6-18(7-5-15)25-22(27)12-19(23(25)28)24-9-8-16-10-20(29-2)21(30-3)11-17(16)13-24/h4-7,10-11,19H,8-9,12-13H2,1-3H3
• InChIKey: IWZHKXBUEMYWRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279120
• PubChem CID: 43832507

CALCULATED PROPERTIES

• Acid pKa: 13.774841
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.6691912
• LogD (pH = 7.4): 1.8848413
• Log P: 1.8884176
• Molar Refractivity: 111.2721 cm^3
• Polarizability: 42.85153 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds