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

• ChemBase ID: 228123
• Molecular Formular: C25H35N3O4
• Molecular Mass: 441.5631
• Monoisotopic Mass: 441.26275662
• SMILES: c1(n(c(cc(=O)c1O)CN1CCCCCC1)C)CN1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1c(O)c(=O)cc(n1C)CN1CCCCCC1
• InChI: InChI=1S/C25H35N3O4/c1-26-20(16-27-9-6-4-5-7-10-27)14-22(29)25(30)21(26)17-28-11-8-18-12-23(31-2)24(32-3)13-19(18)15-28/h12-14,30H,4-11,15-17H2,1-3H3
• InChIKey: KMPIMQVELROHPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164284033
• PubChem CID: 71755240

CALCULATED PROPERTIES

• Acid pKa: 11.226851
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.3816644
• LogD (pH = 7.4): 1.9840164
• Log P: 2.8817477
• Molar Refractivity: 130.6493 cm^3
• Polarizability: 48.801857 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