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

• ChemBase ID: 226306
• Molecular Formular: C19H26N2O2
• Molecular Mass: 314.42194
• Monoisotopic Mass: 314.19942808
• SMILES: c1(cn(c(=O)c2c1cccc2)CC(C)C)C(=O)NCCC(C)C
• Canonical SMILES: CC(CCNC(=O)c1cn(CC(C)C)c(=O)c2c1cccc2)C
• InChI: InChI=1S/C19H26N2O2/c1-13(2)9-10-20-18(22)17-12-21(11-14(3)4)19(23)16-8-6-5-7-15(16)17/h5-8,12-14H,9-11H2,1-4H3,(H,20,22)
• InChIKey: LJOHUWSCISUNPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282216
• PubChem CID: 71692258

CALCULATED PROPERTIES

• Acid pKa: 15.529678
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.310894
• LogD (pH = 7.4): 3.310947
• Log P: 3.3109477
• Molar Refractivity: 93.217 cm^3
• Polarizability: 35.561172 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds