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

• ChemBase ID: 219399
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: c12c(c(c3c(c1OC)OCO3)CNC(=O)C(C)C)CCN(C2)C
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)CNC(=O)C(C)C
• InChI: InChI=1S/C17H24N2O4/c1-10(2)17(20)18-7-12-11-5-6-19(3)8-13(11)14(21-4)16-15(12)22-9-23-16/h10H,5-9H2,1-4H3,(H,18,20)
• InChIKey: QSJQROLPHRHOAF-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}methyl)-2-methylpropanamide
• IUPAC Traditional name: N-({4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}methyl)-2-methylpropanamide

Database IDs

• PubChem SID: 164275309
• PubChem CID: 16409302

CALCULATED PROPERTIES

• Acid pKa: 15.096868
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.022187619
• LogD (pH = 7.4): 1.4384563
• Log P: 1.6082305
• Molar Refractivity: 87.259 cm^3
• Polarizability: 33.82426 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds