2-butoxy-9,10-dimethoxy-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one

• ChemBase ID: 210632
• Molecular Formular: C18H22N2O4
• Molecular Mass: 330.37828
• Monoisotopic Mass: 330.15795719
• SMILES: c12n(c(=O)nc(c1)OCCCC)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: CCCCOc1nc(=O)n2c(c1)c1cc(OC)c(cc1CC2)OC
• InChI: InChI=1S/C18H22N2O4/c1-4-5-8-24-17-11-14-13-10-16(23-3)15(22-2)9-12(13)6-7-20(14)18(21)19-17/h9-11H,4-8H2,1-3H3
• InChIKey: VGPAEDVQYWXQOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butoxy-9,10-dimethoxy-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one
• IUPAC Traditional name: 2-butoxy-9,10-dimethoxy-6H,7H-pyrimido[4,3-a]isoquinolin-4-one

Database IDs

• PubChem SID: 164266542
• PubChem CID: 1793644

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1950629
• LogD (pH = 7.4): 2.1950629
• Log P: 2.1950629
• Molar Refractivity: 91.7316 cm^3
• Polarizability: 34.790146 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds