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

• ChemBase ID: 222469
• Molecular Formular: C22H21N3O4
• Molecular Mass: 391.41984
• Monoisotopic Mass: 391.15320617
• SMILES: c1(c2c(c(c3c1CCN(C3)C)OC)OCO2)NC(=O)c1nc2c(cc1)cccc2
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C22H21N3O4/c1-25-10-9-14-15(11-25)19(27-2)21-20(28-12-29-21)18(14)24-22(26)17-8-7-13-5-3-4-6-16(13)23-17/h3-8H,9-12H2,1-2H3,(H,24,26)
• InChIKey: KXDFJHBQINTDLO-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-2-carboxamide
• IUPAC Traditional name: N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}quinoline-2-carboxamide

Database IDs

• PubChem SID: 164278379
• PubChem CID: 39378126

CALCULATED PROPERTIES

• Acid pKa: 9.644771
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8257618
• LogD (pH = 7.4): 2.972653
• Log P: 3.055483
• Molar Refractivity: 109.2232 cm^3
• Polarizability: 42.62217 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