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

• ChemBase ID: 222149
• Molecular Formular: C18H17Cl2N3O4
• Molecular Mass: 410.25128
• Monoisotopic Mass: 409.0596114
• SMILES: c1(c2c(c(c3c1CCN(C3)C)OC)OCO2)NC(=O)c1c(nc(cc1)Cl)Cl
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)c1ccc(nc1Cl)Cl
• InChI: InChI=1S/C18H17Cl2N3O4/c1-23-6-5-9-11(7-23)14(25-2)16-15(26-8-27-16)13(9)22-18(24)10-3-4-12(19)21-17(10)20/h3-4H,5-8H2,1-2H3,(H,22,24)
• InChIKey: PYRKGSGJFKAZLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}pyridine-3-carboxamide
• IUPAC Traditional name: 2,6-dichloro-N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}pyridine-3-carboxamide

Database IDs

• PubChem SID: 164278059
• PubChem CID: 39377704

CALCULATED PROPERTIES

• Acid pKa: 9.597909
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7113034
• LogD (pH = 7.4): 2.8592734
• Log P: 2.9427493
• Molar Refractivity: 105.2492 cm^3
• Polarizability: 39.11865 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