2-methyl-N-(3-methylbutyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase ID: 224541
• Molecular Formular: C16H20N2O2
• Molecular Mass: 272.3422
• Monoisotopic Mass: 272.15247789
• SMILES: c1(cn(c(=O)c2c1cccc2)C)C(=O)NCCC(C)C
• Canonical SMILES: CC(CCNC(=O)c1cn(C)c(=O)c2c1cccc2)C
• InChI: InChI=1S/C16H20N2O2/c1-11(2)8-9-17-15(19)14-10-18(3)16(20)13-7-5-4-6-12(13)14/h4-7,10-11H,8-9H2,1-3H3,(H,17,19)
• InChIKey: PTTZCLUTOKXGJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-(3-methylbutyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC Traditional name: 2-methyl-N-(3-methylbutyl)-1-oxoisoquinoline-4-carboxamide

Database IDs

• PubChem SID: 164280451
• PubChem CID: 52905073

CALCULATED PROPERTIES

• Acid pKa: 15.37001
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0665905
• LogD (pH = 7.4): 2.066644
• Log P: 2.0666447
• Molar Refractivity: 79.4728 cm^3
• Polarizability: 30.035042 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds