3-[2-(cyclohex-1-en-1-yl)ethyl]-5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

• ChemBase ID: 193365
• Molecular Formular: C23H29N3O4S
• Molecular Mass: 443.55906
• Monoisotopic Mass: 443.18787742
• SMILES: c1(c(=O)n(c(=S)[nH]c1O)CCC1=CCCCC1)C1c2cc(c(cc2CCN1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCNC2c1c(O)[nH]c(=S)n(c1=O)CCC1=CCCCC1
• InChI: InChI=1S/C23H29N3O4S/c1-29-17-12-15-8-10-24-20(16(15)13-18(17)30-2)19-21(27)25-23(31)26(22(19)28)11-9-14-6-4-3-5-7-14/h6,12-13,20,24,27H,3-5,7-11H2,1-2H3,(H,25,31)
• InChIKey: CYDQUPYBBLOGOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(cyclohex-1-en-1-yl)ethyl]-5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC Traditional name: 3-[2-(cyclohex-1-en-1-yl)ethyl]-5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one

Database IDs

• PubChem SID: 164249275
• PubChem CID: 3300518

CALCULATED PROPERTIES

• Acid pKa: 6.489361
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.5764415
• LogD (pH = 7.4): 2.4429626
• Log P: 2.4401112
• Molar Refractivity: 134.4911 cm^3
• Polarizability: 48.169853 Å^3
• Polar Surface Area: 83.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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