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

• ChemBase ID: 227299
• Molecular Formular: C23H31N3O4S
• Molecular Mass: 445.57494
• Monoisotopic Mass: 445.20352749
• SMILES: c1(n(c(cc(=O)c1O)CN1CCSCC1)C)CN1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1c(O)c(=O)cc(n1C)CN1CCSCC1
• InChI: InChI=1S/C23H31N3O4S/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: KQFPBKJKKKAJMJ-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-(thiomorpholin-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-(thiomorpholin-4-ylmethyl)pyridin-4-one

Database IDs

• PubChem SID: 164283209
• PubChem CID: 71754429

CALCULATED PROPERTIES

• Acid pKa: 11.13203
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.0075790347
• LogD (pH = 7.4): 1.8211019
• Log P: 1.9479717
• Molar Refractivity: 129.2664 cm^3
• Polarizability: 48.185383 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