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

• ChemBase ID: 226359
• Molecular Formular: C18H24N2O3
• Molecular Mass: 316.39476
• Monoisotopic Mass: 316.17869264
• SMILES: c1(cn(c(=O)c2c1cccc2)CCC(C)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1cn(CCC(C)C)c(=O)c2c1cccc2
• InChI: InChI=1S/C18H24N2O3/c1-13(2)8-10-20-12-16(17(21)19-9-11-23-3)14-6-4-5-7-15(14)18(20)22/h4-7,12-13H,8-11H2,1-3H3,(H,19,21)
• InChIKey: HQTQSJGYTXCDSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282269
• PubChem CID: 71692301

CALCULATED PROPERTIES

• Acid pKa: 15.285111
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0196471
• LogD (pH = 7.4): 2.0196688
• Log P: 2.019669
• Molar Refractivity: 90.5163 cm^3
• Polarizability: 34.414352 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds