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

• ChemBase ID: 226483
• Molecular Formular: C22H28N2O5S
• Molecular Mass: 432.53312
• Monoisotopic Mass: 432.17189301
• SMILES: c1(c(=O)c(coc1O)CN1CCSCC1)CN1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1c(O)occ(c1=O)CN1CCSCC1
• InChI: InChI=1S/C22H28N2O5S/c1-27-19-9-15-3-4-24(11-16(15)10-20(19)28-2)13-18-21(25)17(14-29-22(18)26)12-23-5-7-30-8-6-23/h9-10,14,26H,3-8,11-13H2,1-2H3
• InChIKey: YJHHRDNIMJPOFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282393
• PubChem CID: 71753648

CALCULATED PROPERTIES

• Acid pKa: 8.045059
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.14202994
• LogD (pH = 7.4): 1.9023634
• Log P: 1.7976135
• 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