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

• ChemBase ID: 222709
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: c1(c2c(c(c3c1CCN(C3)C)OC)OCO2)NC(=O)C(C)(C)C
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)C(C)(C)C
• InChI: InChI=1S/C17H24N2O4/c1-17(2,3)16(20)18-12-10-6-7-19(4)8-11(10)13(21-5)15-14(12)22-9-23-15/h6-9H2,1-5H3,(H,18,20)
• InChIKey: SDMJNFGVRIBJNQ-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}-2,2-dimethylpropanamide
• IUPAC Traditional name: N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-2,2-dimethylpropanamide

Database IDs

• PubChem SID: 164278619
• PubChem CID: 39378412

CALCULATED PROPERTIES

• Acid pKa: 12.232205
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2232376
• LogD (pH = 7.4): 2.3766124
• Log P: 2.45734
• Molar Refractivity: 88.7058 cm^3
• Polarizability: 33.81759 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