(2S)-1-[2-(pyridin-2-yl)quinoline-4-carbonyl]pyrrolidine-2-carboxamide

• ChemBase ID: 222542
• Molecular Formular: C20H18N4O2
• Molecular Mass: 346.38252
• Monoisotopic Mass: 346.14297584
• SMILES: C(=O)(N1[C@H](C(=O)N)CCC1)c1cc(nc2c1cccc2)c1ncccc1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1C(=O)c1cc(nc2c1cccc2)c1ccccn1
• InChI: InChI=1S/C20H18N4O2/c21-19(25)18-9-5-11-24(18)20(26)14-12-17(16-8-3-4-10-22-16)23-15-7-2-1-6-13(14)15/h1-4,6-8,10,12,18H,5,9,11H2,(H2,21,25)/t18-/m0/s1
• InChIKey: APPDHZIGHCNKHF-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[2-(pyridin-2-yl)quinoline-4-carbonyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-[2-(pyridin-2-yl)quinoline-4-carbonyl]pyrrolidine-2-carboxamide

Database IDs

• PubChem SID: 164278452
• PubChem CID: 39378207

CALCULATED PROPERTIES

• Acid pKa: 15.707156
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9177353
• LogD (pH = 7.4): 1.9189258
• Log P: 1.9189409
• Molar Refractivity: 96.2795 cm^3
• Polarizability: 39.54628 Å^3
• Polar Surface Area: 89.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers (4:1)
• Classification: Derivatives & analogs of Natural Compounds