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

• ChemBase ID: 222740
• Molecular Formular: C18H24N2O4
• Molecular Mass: 332.39416
• Monoisotopic Mass: 332.17360726
• SMILES: c1(c2c(c(c3c1CCN(C3)C)OC)OCO2)NC(=O)C1CCCC1
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)C1CCCC1
• InChI: InChI=1S/C18H24N2O4/c1-20-8-7-12-13(9-20)15(22-2)17-16(23-10-24-17)14(12)19-18(21)11-5-3-4-6-11/h11H,3-10H2,1-2H3,(H,19,21)
• InChIKey: QNAVCRWJIYMJSE-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}cyclopentanecarboxamide
• IUPAC Traditional name: N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}cyclopentanecarboxamide

Database IDs

• PubChem SID: 164278650
• PubChem CID: 39378458

CALCULATED PROPERTIES

• Acid pKa: 12.311702
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0924021
• LogD (pH = 7.4): 2.2459686
• Log P: 2.3267372
• Molar Refractivity: 91.6046 cm^3
• Polarizability: 34.933052 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds