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

• ChemBase ID: 200804
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: c12n(c(=O)nc(c1)NCc1ccc(cc1)OC)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1)CNc1nc(=O)n2c(c1)c1cc(OC)c(cc1CC2)OC
• InChI: InChI=1S/C22H23N3O4/c1-27-16-6-4-14(5-7-16)13-23-21-12-18-17-11-20(29-3)19(28-2)10-15(17)8-9-25(18)22(26)24-21/h4-7,10-12H,8-9,13H2,1-3H3,(H,23,24,26)
• InChIKey: ZCPKUNNIYNVPLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256714
• PubChem CID: 1805619

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8529615
• LogD (pH = 7.4): 1.8529716
• Log P: 1.8529717
• Molar Refractivity: 110.6147 cm^3
• Polarizability: 41.809216 Å^3
• Polar Surface Area: 72.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers (1:1)
• Classification: Derivatives & analogs of Natural Compounds