2-[(3,5-dimethoxyphenyl)amino]-9,10-dimethoxy-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one

• ChemBase ID: 203256
• Molecular Formular: C22H23N3O5
• Molecular Mass: 409.43512
• Monoisotopic Mass: 409.16377085
• SMILES: c12n(c(=O)nc(c1)Nc1cc(cc(c1)OC)OC)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc(OC)cc(c1)Nc1nc(=O)n2c(c1)c1cc(OC)c(cc1CC2)OC
• InChI: InChI=1S/C22H23N3O5/c1-27-15-8-14(9-16(10-15)28-2)23-21-12-18-17-11-20(30-4)19(29-3)7-13(17)5-6-25(18)22(26)24-21/h7-12H,5-6H2,1-4H3,(H,23,24,26)
• InChIKey: LLJZUULOYFJLAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,5-dimethoxyphenyl)amino]-9,10-dimethoxy-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one
• IUPAC Traditional name: 2-[(3,5-dimethoxyphenyl)amino]-9,10-dimethoxy-6H,7H-pyrimido[4,3-a]isoquinolin-4-one

Database IDs

• PubChem SID: 164259166
• PubChem CID: 1765993

CALCULATED PROPERTIES

• Acid pKa: 19.588434
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.877295
• LogD (pH = 7.4): 1.8772957
• Log P: 1.8772957
• Molar Refractivity: 114.0237 cm^3
• Polarizability: 42.50665 Å^3
• Polar Surface Area: 81.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds