5-cyclohexyl-2-({2-[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]-2-oxoethyl}sulfanyl)-6-hydroxy-3,4-dihydropyrimidin-4-one

• ChemBase ID: 193173
• Molecular Formular: C24H31N3O5S
• Molecular Mass: 473.58504
• Monoisotopic Mass: 473.19844211
• SMILES: n1c(c(c(=O)[nH]c1SCC(=O)N1[C@H](c2c(cc(c(c2)OC)OC)CC1)C)C1CCCCC1)O
• Canonical SMILES: COc1cc2c(cc1OC)CCN([C@H]2C)C(=O)CSc1nc(O)c(c(=O)[nH]1)C1CCCCC1
• InChI: InChI=1S/C24H31N3O5S/c1-14-17-12-19(32-3)18(31-2)11-16(17)9-10-27(14)20(28)13-33-24-25-22(29)21(23(30)26-24)15-7-5-4-6-8-15/h11-12,14-15H,4-10,13H2,1-3H3,(H2,25,26,29,30)/t14-/m0/s1
• InChIKey: JAIUOFMATCAEKT-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclohexyl-2-({2-[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]-2-oxoethyl}sulfanyl)-6-hydroxy-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-cyclohexyl-2-({2-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl}sulfanyl)-6-hydroxy-3H-pyrimidin-4-one

Database IDs

• PubChem SID: 164249083
• PubChem CID: 6574710

CALCULATED PROPERTIES

• Acid pKa: 7.7128754
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.6679387
• LogD (pH = 7.4): 3.498455
• Log P: 3.6705897
• Molar Refractivity: 137.1702 cm^3
• Polarizability: 49.289955 Å^3
• Polar Surface Area: 100.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds