6-hydroxy-5-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1-(naphthalen-1-yl)-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

• ChemBase ID: 205837
• Molecular Formular: C26H23N3O5S
• Molecular Mass: 489.54292
• Monoisotopic Mass: 489.13584185
• SMILES: n1(c(c(c(=O)[nH]c1=S)C1c2c(c3c(cc2CCN1C)OCO3)OC)O)c1c2c(ccc1)cccc2
• Canonical SMILES: COc1c2c(CCN(C2c2c(=O)[nH]c(=S)n(c2O)c2cccc3c2cccc3)C)cc2c1OCO2
• InChI: InChI=1S/C26H23N3O5S/c1-28-11-10-15-12-18-22(34-13-33-18)23(32-2)19(15)21(28)20-24(30)27-26(35)29(25(20)31)17-9-5-7-14-6-3-4-8-16(14)17/h3-9,12,21,31H,10-11,13H2,1-2H3,(H,27,30,35)
• InChIKey: VNMLFDCWKREWBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-5-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1-(naphthalen-1-yl)-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC Traditional name: 6-hydroxy-5-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1-(naphthalen-1-yl)-2-sulfanylidene-3H-pyrimidin-4-one

Database IDs

• PubChem SID: 164261747
• PubChem CID: 3939854

CALCULATED PROPERTIES

• Acid pKa: 7.372688
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.9994922
• LogD (pH = 7.4): 3.652059
• Log P: 3.756343
• Molar Refractivity: 144.0443 cm^3
• Polarizability: 53.282036 Å^3
• Polar Surface Area: 83.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers & Rotamers
• Classification: Derivatives & analogs of Natural Compounds