2-(3-methylbutyl)-1-oxo-N-[2-(1H-pyrrol-1-yl)ethyl]-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase ID: 225788
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: c1(cn(c(=O)c2c1cccc2)CCC(C)C)C(=O)NCCn1cccc1
• Canonical SMILES: CC(CCn1cc(C(=O)NCCn2cccc2)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C21H25N3O2/c1-16(2)9-13-24-15-19(17-7-3-4-8-18(17)21(24)26)20(25)22-10-14-23-11-5-6-12-23/h3-8,11-12,15-16H,9-10,13-14H2,1-2H3,(H,22,25)
• InChIKey: QFQBICYIUMMBGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylbutyl)-1-oxo-N-[2-(1H-pyrrol-1-yl)ethyl]-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC Traditional name: 2-(3-methylbutyl)-1-oxo-N-[2-(pyrrol-1-yl)ethyl]isoquinoline-4-carboxamide

Database IDs

• PubChem SID: 164281698
• PubChem CID: 71753560

CALCULATED PROPERTIES

• Acid pKa: 15.438209
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1719022
• LogD (pH = 7.4): 3.1719253
• Log P: 3.1719255
• Molar Refractivity: 103.2173 cm^3
• Polarizability: 39.1798 Å^3
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds