2-methyl-1-oxo-N-[2-(1H-pyrrol-1-yl)ethyl]-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase ID: 225431
• Molecular Formular: C17H17N3O2
• Molecular Mass: 295.33578
• Monoisotopic Mass: 295.1320768
• SMILES: c1(cn(c(=O)c2c1cccc2)C)C(=O)NCCn1cccc1
• Canonical SMILES: O=C(c1cn(C)c(=O)c2c1cccc2)NCCn1cccc1
• InChI: InChI=1S/C17H17N3O2/c1-19-12-15(13-6-2-3-7-14(13)17(19)22)16(21)18-8-11-20-9-4-5-10-20/h2-7,9-10,12H,8,11H2,1H3,(H,18,21)
• InChIKey: HRRPZCPXRVUNJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-oxo-N-[2-(1H-pyrrol-1-yl)ethyl]-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC Traditional name: 2-methyl-1-oxo-N-[2-(pyrrol-1-yl)ethyl]isoquinoline-4-carboxamide

Database IDs

• PubChem SID: 164281341
• PubChem CID: 56763632

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 15.238473
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.560984
• LogD (pH = 7.4): 1.5610071
• Log P: 1.5610075
• Molar Refractivity: 84.7951 cm^3
• Polarizability: 31.813858 Å^3
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 4

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds