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

• ChemBase ID: 202115
• Molecular Formular: C22H29N3O5S
• Molecular Mass: 447.54776
• Monoisotopic Mass: 447.18279204
• SMILES: c1(c(=O)n(c(=S)[nH]c1O)CCCCCC)C1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: CCCCCCn1c(=S)[nH]c(c(c1=O)C1N(C)CCc2c1c(OC)c1c(c2)OCO1)O
• InChI: InChI=1S/C22H29N3O5S/c1-4-5-6-7-9-25-21(27)16(20(26)23-22(25)31)17-15-13(8-10-24(17)2)11-14-18(19(15)28-3)30-12-29-14/h11,17,26H,4-10,12H2,1-3H3,(H,23,31)
• InChIKey: BXKRTCJKFXGAOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258025
• PubChem CID: 3823183

CALCULATED PROPERTIES

• Acid pKa: 7.38872
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.5550895
• LogD (pH = 7.4): 2.9835846
• Log P: 3.115463
• Molar Refractivity: 130.8921 cm^3
• Polarizability: 47.26195 Å^3
• Polar Surface Area: 83.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds