N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-{9,10-dimethoxy-4-oxo-4H,6H,7H-pyrimido[4,3-a]isoquinolin-2-yl}acetamide

• ChemBase ID: 208054
• Molecular Formular: C24H23N3O6
• Molecular Mass: 449.45592
• Monoisotopic Mass: 449.15868547
• SMILES: n1c(cc2n(c1=O)CCc1c2cc(c(c1)OC)OC)N(c1cc2c(OCCO2)cc1)C(=O)C
• Canonical SMILES: COc1cc2CCn3c(c2cc1OC)cc(nc3=O)N(c1ccc2c(c1)OCCO2)C(=O)C
• InChI: InChI=1S/C24H23N3O6/c1-14(28)27(16-4-5-19-22(11-16)33-9-8-32-19)23-13-18-17-12-21(31-3)20(30-2)10-15(17)6-7-26(18)24(29)25-23/h4-5,10-13H,6-9H2,1-3H3
• InChIKey: SHTSKUVELQSLMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-{9,10-dimethoxy-4-oxo-4H,6H,7H-pyrimido[4,3-a]isoquinolin-2-yl}acetamide
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-{9,10-dimethoxy-4-oxo-6H,7H-pyrimido[4,3-a]isoquinolin-2-yl}acetamide

Database IDs

• PubChem SID: 164263964
• PubChem CID: 1782464

CALCULATED PROPERTIES

• Acid pKa: 19.451485
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.3347691
• LogD (pH = 7.4): 1.3347691
• Log P: 1.3347691
• Molar Refractivity: 119.8398 cm^3
• Polarizability: 45.547207 Å^3
• Polar Surface Area: 89.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds