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

• ChemBase ID: 222307
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: c12c(c(c3c(c1OC)OCO3)NC(=O)CC(C)C)CCN(C2)C
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)CC(C)C
• InChI: InChI=1S/C17H24N2O4/c1-10(2)7-13(20)18-14-11-5-6-19(3)8-12(11)15(21-4)17-16(14)22-9-23-17/h10H,5-9H2,1-4H3,(H,18,20)
• InChIKey: WQFLNXGREVUHKU-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}-3-methylbutanamide
• IUPAC Traditional name: N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-3-methylbutanamide

Database IDs

• PubChem SID: 164278217
• PubChem CID: 39377926

CALCULATED PROPERTIES

• Acid pKa: 12.412129
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8553313
• LogD (pH = 7.4): 2.0091124
• Log P: 2.0899272
• Molar Refractivity: 88.7799 cm^3
• Polarizability: 33.817627 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds