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

• ChemBase ID: 200651
• Molecular Formular: C17H20N2O5
• Molecular Mass: 332.3511
• Monoisotopic Mass: 332.13722175
• SMILES: c12n(c(=O)nc(c1)OCCOC)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COCCOc1nc(=O)n2c(c1)c1cc(OC)c(cc1CC2)OC
• InChI: InChI=1S/C17H20N2O5/c1-21-6-7-24-16-10-13-12-9-15(23-3)14(22-2)8-11(12)4-5-19(13)17(20)18-16/h8-10H,4-7H2,1-3H3
• InChIKey: JKOFHHVJGLVGQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256561
• PubChem CID: 1758484

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8241883
• LogD (pH = 7.4): 0.8241883
• Log P: 0.8241883
• Molar Refractivity: 88.9015 cm^3
• Polarizability: 33.67527 Å^3
• Polar Surface Area: 69.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds