N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase ID: 222207
• Molecular Formular: C23H24N4O5
• Molecular Mass: 436.46046
• Monoisotopic Mass: 436.17466989
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)Nc1c2c(c(c3c1CCN(C3)C)OC)OCO2
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C23H24N4O5/c1-13-14-6-4-5-7-16(14)23(29)27(25-13)11-18(28)24-19-15-8-9-26(2)10-17(15)20(30-3)22-21(19)31-12-32-22/h4-7H,8-12H2,1-3H3,(H,24,28)
• InChIKey: BXUHICUBSPPAFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC Traditional name: N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-2-(4-methyl-1-oxophthalazin-2-yl)acetamide

Database IDs

• PubChem SID: 164278117
• PubChem CID: 39377793

CALCULATED PROPERTIES

• Acid pKa: 11.451825
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.18476357
• LogD (pH = 7.4): 1.3372681
• Log P: 1.4178429
• Molar Refractivity: 119.3373 cm^3
• Polarizability: 44.419407 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds