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

• ChemBase ID: 221986
• Molecular Formular: C23H23N3O4
• Molecular Mass: 405.44642
• Monoisotopic Mass: 405.16885623
• SMILES: c1(c2c(c(c3c1CCN(C3)C)OC)OCO2)NC(=O)c1ccc(n2cccc2)cc1
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)c1ccc(cc1)n1cccc1
• InChI: InChI=1S/C23H23N3O4/c1-25-12-9-17-18(13-25)20(28-2)22-21(29-14-30-22)19(17)24-23(27)15-5-7-16(8-6-15)26-10-3-4-11-26/h3-8,10-11H,9,12-14H2,1-2H3,(H,24,27)
• InChIKey: DLGZNBWNESHFDH-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-(1H-pyrrol-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-(pyrrol-1-yl)benzamide

Database IDs

• PubChem SID: 164277896
• PubChem CID: 39377509

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.913493
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6848903
• LogD (pH = 7.4): 2.8374083
• Log P: 2.9179
• Molar Refractivity: 125.4263 cm^3
• Polarizability: 43.98149 Å^3
• Polar Surface Area: 64.96 Å^2

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds