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

• ChemBase ID: 222457
• Molecular Formular: C28H26N4O5
• Molecular Mass: 498.52984
• Monoisotopic Mass: 498.19031995
• SMILES: n1n(c(=O)c2c(c1c1ccc(C(=O)Nc3c4c(c(c5c3CCN(C5)C)OC)OCO4)cc1)cccc2)C
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)c1ccc(cc1)c1nn(C)c(=O)c2c1cccc2
• InChI: InChI=1S/C28H26N4O5/c1-31-13-12-19-21(14-31)24(35-3)26-25(36-15-37-26)23(19)29-27(33)17-10-8-16(9-11-17)22-18-6-4-5-7-20(18)28(34)32(2)30-22/h4-11H,12-15H2,1-3H3,(H,29,33)
• InChIKey: PKXZSQWRHICMRG-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}-4-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)benzamide
• IUPAC Traditional name: N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-4-(3-methyl-4-oxophthalazin-1-yl)benzamide

Database IDs

• PubChem SID: 164278367
• PubChem CID: 39378111

CALCULATED PROPERTIES

• Polarizability: 52.09878 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.353941
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.2673144
• LogD (pH = 7.4): 3.4182682
• Log P: 3.499148
• Molar Refractivity: 140.6816 cm^3

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds