N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}quinoline-6-carboxamide

• ChemBase ID: 221990
• Molecular Formular: C22H21N3O4
• Molecular Mass: 391.41984
• Monoisotopic Mass: 391.15320617
• SMILES: c1(c2c(c(c3c1CCN(C3)C)OC)OCO2)NC(=O)c1cc2c(nccc2)cc1
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C22H21N3O4/c1-25-9-7-15-16(11-25)19(27-2)21-20(28-12-29-21)18(15)24-22(26)14-5-6-17-13(10-14)4-3-8-23-17/h3-6,8,10H,7,9,11-12H2,1-2H3,(H,24,26)
• InChIKey: WGBDPBLHKUWDIW-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}quinoline-6-carboxamide
• IUPAC Traditional name: N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}quinoline-6-carboxamide

Database IDs

• PubChem SID: 164277900
• PubChem CID: 39377513

CALCULATED PROPERTIES

• Acid pKa: 10.511363
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4259411
• LogD (pH = 7.4): 2.5887735
• Log P: 2.6696327
• Molar Refractivity: 109.5952 cm^3
• Polarizability: 42.613884 Å^3
• Polar Surface Area: 72.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds