N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-2-(2-methoxyethyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxamide

• ChemBase ID: 222166
• Molecular Formular: C24H25N3O7
• Molecular Mass: 467.4712
• Monoisotopic Mass: 467.16925016
• SMILES: N1(C(=O)c2c(C1=O)ccc(C(=O)Nc1c3c(c(c4c1CCN(C4)C)OC)OCO3)c2)CCOC
• Canonical SMILES: COCCN1C(=O)c2c(C1=O)ccc(c2)C(=O)Nc1c2CCN(Cc2c(c2c1OCO2)OC)C
• InChI: InChI=1S/C24H25N3O7/c1-26-7-6-14-17(11-26)19(32-3)21-20(33-12-34-21)18(14)25-22(28)13-4-5-15-16(10-13)24(30)27(23(15)29)8-9-31-2/h4-5,10H,6-9,11-12H2,1-3H3,(H,25,28)
• InChIKey: WJGKVGHLGJEQIK-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-(2-methoxyethyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxamide
• IUPAC Traditional name: N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-2-(2-methoxyethyl)-1,3-dioxoisoindole-5-carboxamide

Database IDs

• PubChem SID: 164278076
• PubChem CID: 39377730

CALCULATED PROPERTIES

• Acid pKa: 10.060757
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 0.17703089
• LogD (pH = 7.4): 1.3274301
• Log P: 1.4088559
• Molar Refractivity: 124.8709 cm^3
• Polarizability: 46.129444 Å^3
• Polar Surface Area: 106.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds