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

• ChemBase ID: 199759
• Molecular Formular: C17H20N2O5
• Molecular Mass: 332.3511
• Monoisotopic Mass: 332.13722175
• SMILES: c12n(c(=O)nc(c1)OCCCO)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: OCCCOc1nc(=O)n2c(c1)c1cc(OC)c(cc1CC2)OC
• InChI: InChI=1S/C17H20N2O5/c1-22-14-8-11-4-5-19-13(12(11)9-15(14)23-2)10-16(18-17(19)21)24-7-3-6-20/h8-10,20H,3-7H2,1-2H3
• InChIKey: DGVMDRUSUQUEFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255669
• PubChem CID: 1756125

CALCULATED PROPERTIES

• Acid pKa: 15.898655
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.2410215
• LogD (pH = 7.4): 0.2410215
• Log P: 0.2410215
• Molar Refractivity: 89.0157 cm^3
• Polarizability: 33.605316 Å^3
• Polar Surface Area: 80.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds