6-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-3-hydroxy-1-methyl-2-(pyrrolidin-1-ylmethyl)-1,4-dihydropyridin-4-one

• ChemBase ID: 227592
• Molecular Formular: C23H31N3O4
• Molecular Mass: 413.50994
• Monoisotopic Mass: 413.23145649
• SMILES: c1(n(c(cc(=O)c1O)CN1Cc2c(cc(c(c2)OC)OC)CC1)C)CN1CCCC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1cc(=O)c(c(n1C)CN1CCCC1)O
• InChI: InChI=1S/C23H31N3O4/c1-24-18(12-20(27)23(28)19(24)15-25-7-4-5-8-25)14-26-9-6-16-10-21(29-2)22(30-3)11-17(16)13-26/h10-12,28H,4-9,13-15H2,1-3H3
• InChIKey: FUKTULUWUXEASG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-3-hydroxy-1-methyl-2-(pyrrolidin-1-ylmethyl)-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-hydroxy-1-methyl-2-(pyrrolidin-1-ylmethyl)pyridin-4-one

Database IDs

• PubChem SID: 164283502
• PubChem CID: 71754719

CALCULATED PROPERTIES

• Acid pKa: 11.373536
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.94388825
• LogD (pH = 7.4): 1.5021698
• Log P: 1.9926103
• Molar Refractivity: 121.4473 cm^3
• Polarizability: 45.12091 Å^3
• Polar Surface Area: 65.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds