4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1-(3-methoxyphenyl)pyrrolidin-2-one

• ChemBase ID: 220776
• Molecular Formular: C23H26N2O5
• Molecular Mass: 410.46294
• Monoisotopic Mass: 410.18417194
• SMILES: N1(C(=O)CC(C(=O)N2Cc3c(cc(c(c3)OC)OC)CC2)C1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CC(CC1=O)C(=O)N1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C23H26N2O5/c1-28-19-6-4-5-18(12-19)25-14-17(11-22(25)26)23(27)24-8-7-15-9-20(29-2)21(30-3)10-16(15)13-24/h4-6,9-10,12,17H,7-8,11,13-14H2,1-3H3
• InChIKey: BMTBUDNZLKXUPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276686
• PubChem CID: 42648663

CALCULATED PROPERTIES

• Acid pKa: 18.2597
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6124345
• LogD (pH = 7.4): 1.6124345
• Log P: 1.6124345
• Molar Refractivity: 111.9455 cm^3
• Polarizability: 43.16906 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