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

• ChemBase ID: 225797
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: c1(cn(c(=O)c2c1cccc2)CCC(C)C)C(=O)NCCCn1cccc1
• Canonical SMILES: CC(CCn1cc(C(=O)NCCCn2cccc2)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C22H27N3O2/c1-17(2)10-15-25-16-20(18-8-3-4-9-19(18)22(25)27)21(26)23-11-7-14-24-12-5-6-13-24/h3-6,8-9,12-13,16-17H,7,10-11,14-15H2,1-2H3,(H,23,26)
• InChIKey: BZPNUMQEZTTZBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281707
• PubChem CID: 71753568

CALCULATED PROPERTIES

• Acid pKa: 15.537604
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2318318
• LogD (pH = 7.4): 3.2318847
• Log P: 3.2318854
• Molar Refractivity: 108.0827 cm^3
• Polarizability: 41.02252 Å^3
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds