2-methyl-N-(2-methylpropyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase ID: 224650
• Molecular Formular: C15H18N2O2
• Molecular Mass: 258.31562
• Monoisotopic Mass: 258.13682783
• SMILES: c1(cn(c(=O)c2c1cccc2)C)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1cn(C)c(=O)c2c1cccc2)C
• InChI: InChI=1S/C15H18N2O2/c1-10(2)8-16-14(18)13-9-17(3)15(19)12-7-5-4-6-11(12)13/h4-7,9-10H,8H2,1-3H3,(H,16,18)
• InChIKey: IACQOGRLMWGFQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-(2-methylpropyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC Traditional name: 2-methyl-N-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide

Database IDs

• PubChem SID: 164280560
• PubChem CID: 52905176

CALCULATED PROPERTIES

• Acid pKa: 15.295724
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6999242
• LogD (pH = 7.4): 1.7000283
• Log P: 1.7000296
• Molar Refractivity: 74.7948 cm^3
• Polarizability: 28.19414 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds