4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1-methyl-5-phenylpyrrolidin-2-one

• ChemBase ID: 221636
• Molecular Formular: C23H26N2O4
• Molecular Mass: 394.46354
• Monoisotopic Mass: 394.18925732
• SMILES: C1(C(=O)N2Cc3c(cc(c(c3)OC)OC)CC2)C(N(C(=O)C1)C)c1ccccc1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)C1CC(=O)N(C1c1ccccc1)C
• InChI: InChI=1S/C23H26N2O4/c1-24-21(26)13-18(22(24)15-7-5-4-6-8-15)23(27)25-10-9-16-11-19(28-2)20(29-3)12-17(16)14-25/h4-8,11-12,18,22H,9-10,13-14H2,1-3H3
• InChIKey: TWAXKVFHZBGLEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1-methyl-5-phenylpyrrolidin-2-one
• IUPAC Traditional name: 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methyl-5-phenylpyrrolidin-2-one

Database IDs

• PubChem SID: 164277546
• PubChem CID: 42648858

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8963875
• LogD (pH = 7.4): 1.8963876
• Log P: 1.8963876
• Molar Refractivity: 109.9875 cm^3
• Polarizability: 42.48709 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds