1-benzyl-6-hydroxy-5-(2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}acetyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 190820
• Molecular Formular: C25H25N3O7
• Molecular Mass: 479.4819
• Monoisotopic Mass: 479.16925016
• SMILES: n1(c(c(c(=O)[nH]c1=O)C(=O)CC1c2c(c3c(cc2CCN1C)OCO3)OC)O)Cc1ccccc1
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)c2c(=O)[nH]c(=O)n(c2O)Cc2ccccc2)C)cc2c1OCO2
• InChI: InChI=1S/C25H25N3O7/c1-27-9-8-15-10-18-21(35-13-34-18)22(33-2)19(15)16(27)11-17(29)20-23(30)26-25(32)28(24(20)31)12-14-6-4-3-5-7-14/h3-7,10,16,31H,8-9,11-13H2,1-2H3,(H,26,30,32)
• InChIKey: WNFMJXKYHBZBGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-6-hydroxy-5-(2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}acetyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-benzyl-6-hydroxy-5-(2-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}acetyl)-3H-pyrimidine-2,4-dione

Database IDs

• PubChem SID: 164246730
• PubChem CID: 54682368

CALCULATED PROPERTIES

• Acid pKa: 5.6778274
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 1.1135184
• LogD (pH = 7.4): 0.8719577
• Log P: 1.3109307
• Molar Refractivity: 134.3334 cm^3
• Polarizability: 48.093643 Å^3
• Polar Surface Area: 117.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 zwitter ions & Tautomers
• Classification: Derivatives & analogs of Natural Compounds