4-methoxy-6-methyl-5-[1-(4-methylphenyl)-6-oxido-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl]-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium

• ChemBase ID: 187509
• Molecular Formular: C23H23N3O6
• Molecular Mass: 437.44522
• Monoisotopic Mass: 437.15868547
• SMILES: c1(c(n(c(=O)[nH]c1=O)c1ccc(cc1)C)[O-])C1c2c(c3c(cc2CC[NH+]1C)OCO3)OC
• Canonical SMILES: COc1c2OCOc2cc2c1C([NH+](CC2)C)c1c(=O)[nH]c(=O)n(c1[O-])c1ccc(cc1)C
• InChI: InChI=1S/C23H23N3O6/c1-12-4-6-14(7-5-12)26-22(28)17(21(27)24-23(26)29)18-16-13(8-9-25(18)2)10-15-19(20(16)30-3)32-11-31-15/h4-7,10,18,28H,8-9,11H2,1-3H3,(H,24,27,29)
• InChIKey: KXIJSSQQEJKUKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-6-methyl-5-[1-(4-methylphenyl)-6-oxido-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl]-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
• IUPAC Traditional name: 4-methoxy-6-methyl-5-[1-(4-methylphenyl)-6-oxido-2,4-dioxo-3H-pyrimidin-5-yl]-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium

Database IDs

• PubChem SID: 164243419
• PubChem CID: 3746453

CALCULATED PROPERTIES

• Acid pKa: 7.579812
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.7069607
• LogD (pH = 7.4): 2.3674119
• Log P: 2.440467
• Molar Refractivity: 146.2116 cm^3
• Polarizability: 43.8774 Å^3
• Polar Surface Area: 104.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Tautomers/Diastereomers
• Classification: Derivatives & analogs of Natural Compounds