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

• ChemBase ID: 219640
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: c12c(c(c3c(c1OC)OCO3)CNC(=O)CCC)CCN(C2)C
• Canonical SMILES: CCCC(=O)NCc1c2CCN(Cc2c(c2c1OCO2)OC)C
• InChI: InChI=1S/C17H24N2O4/c1-4-5-14(20)18-8-12-11-6-7-19(2)9-13(11)15(21-3)17-16(12)22-10-23-17/h4-10H2,1-3H3,(H,18,20)
• InChIKey: KYYYJCBPAQYOPE-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)butanamide
• IUPAC Traditional name: N-({4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}methyl)butanamide

Database IDs

• PubChem SID: 164275550
• PubChem CID: 16409532

CALCULATED PROPERTIES

• Acid pKa: 15.143553
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.07623022
• LogD (pH = 7.4): 1.3400387
• Log P: 1.5098128
• Molar Refractivity: 87.2855 cm^3
• Polarizability: 33.82426 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds