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

• ChemBase ID: 227454
• Molecular Formular: C23H31N3O5
• Molecular Mass: 429.50934
• Monoisotopic Mass: 429.22637111
• SMILES: c1(n(c(cc(=O)c1O)CN1CCOCC1)C)CN1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1c(O)c(=O)cc(n1C)CN1CCOCC1
• InChI: InChI=1S/C23H31N3O5/c1-24-18(14-25-6-8-31-9-7-25)12-20(27)23(28)19(24)15-26-5-4-16-10-21(29-2)22(30-3)11-17(16)13-26/h10-12,28H,4-9,13-15H2,1-3H3
• InChIKey: GVDUASCJZCHSEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283364
• PubChem CID: 71754584

CALCULATED PROPERTIES

• Acid pKa: 11.095525
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 0.29026097
• LogD (pH = 7.4): 1.331014
• Log P: 1.3683125
• Molar Refractivity: 122.9808 cm^3
• Polarizability: 45.825794 Å^3
• Polar Surface Area: 74.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds