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

• ChemBase ID: 192736
• Molecular Formular: C26H29N3O8
• Molecular Mass: 511.52376
• Monoisotopic Mass: 511.1954649
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)CCc1cc(c(cc1)OC)OC)C1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1cc(ccc1OC)CCn1c(=O)[nH]c(c(c1=O)C1N(C)CCc2c1c(OC)c1c(c2)OCO1)O
• InChI: InChI=1S/C26H29N3O8/c1-28-9-8-15-12-18-22(37-13-36-18)23(35-4)19(15)21(28)20-24(30)27-26(32)29(25(20)31)10-7-14-5-6-16(33-2)17(11-14)34-3/h5-6,11-12,21,30H,7-10,13H2,1-4H3,(H,27,32)
• InChIKey: DXCSGVNHONLCGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248646
• PubChem CID: 3827691

CALCULATED PROPERTIES

• Acid pKa: 5.747716
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): 1.0472741
• LogD (pH = 7.4): 1.0956329
• Log P: 1.2824727
• Molar Refractivity: 142.1196 cm^3
• Polarizability: 51.234768 Å^3
• Polar Surface Area: 119.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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