2-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-9,10-dimethoxy-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one

• ChemBase ID: 201372
• Molecular Formular: C24H27N3O5
• Molecular Mass: 437.48828
• Monoisotopic Mass: 437.19507098
• SMILES: c12n(c(=O)nc(c1)NCCc1cc(c(cc1)OC)OC)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc(CCNc2nc(=O)n3c(c2)c2cc(OC)c(cc2CC3)OC)ccc1OC
• InChI: InChI=1S/C24H27N3O5/c1-29-19-6-5-15(11-20(19)30-2)7-9-25-23-14-18-17-13-22(32-4)21(31-3)12-16(17)8-10-27(18)24(28)26-23/h5-6,11-14H,7-10H2,1-4H3,(H,25,26,28)
• InChIKey: DWHRRJHCFJFKQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-9,10-dimethoxy-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one
• IUPAC Traditional name: 2-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-9,10-dimethoxy-6H,7H-pyrimido[4,3-a]isoquinolin-4-one

Database IDs

• PubChem SID: 164257282
• PubChem CID: 1759707

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.983953
• LogD (pH = 7.4): 1.9839615
• Log P: 1.9839616
• Molar Refractivity: 121.8329 cm^3
• Polarizability: 46.105247 Å^3
• Polar Surface Area: 81.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds