5-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-2-hydroxy-3-(thiomorpholin-4-ylmethyl)-4H-pyran-4-one

• ChemBase ID: 227142
• Molecular Formular: C22H28N2O5S
• Molecular Mass: 432.53312
• Monoisotopic Mass: 432.17189301
• SMILES: c1(c(=O)c(coc1O)CN1Cc2c(cc(c(c2)OC)OC)CC1)CN1CCSCC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1coc(c(c1=O)CN1CCSCC1)O
• InChI: InChI=1S/C22H28N2O5S/c1-27-19-9-15-3-4-24(11-16(15)10-20(19)28-2)12-17-14-29-22(26)18(21(17)25)13-23-5-7-30-8-6-23/h9-10,14,26H,3-8,11-13H2,1-2H3
• InChIKey: RNDOJQWXHLGTGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-2-hydroxy-3-(thiomorpholin-4-ylmethyl)-4H-pyran-4-one
• IUPAC Traditional name: 5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-hydroxy-3-(thiomorpholin-4-ylmethyl)pyran-4-one

Database IDs

• PubChem SID: 164283052
• PubChem CID: 71754278

CALCULATED PROPERTIES

• Acid pKa: 8.21473
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.15157798
• LogD (pH = 7.4): 1.9519398
• Log P: 1.8864869
• Molar Refractivity: 129.1399 cm^3
• Polarizability: 45.90898 Å^3
• Polar Surface Area: 71.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds