N-(adamantan-1-yl)-4-oxo-1-pentyl-6-(propan-2-yl)-1,4-dihydroquinoline-3-carboxamide

• ChemBase ID: 129443
• Molecular Formular: C28H38N2O2
• Molecular Mass: 434.61352
• Monoisotopic Mass: 434.29332847
• SMILES: CC(C)c1ccc2c(c1)c(=O)c(cn2CCCCC)C(=O)NC12CC3CC(C1)CC(C3)C2
• Canonical SMILES: CCCCCn1cc(C(=O)NC23CC4CC(C3)CC(C2)C4)c(=O)c2c1ccc(c2)C(C)C
• InChI: InChI=1S/C28H38N2O2/c1-4-5-6-9-30-17-24(26(31)23-13-22(18(2)3)7-8-25(23)30)27(32)29-28-14-19-10-20(15-28)12-21(11-19)16-28/h7-8,13,17-21H,4-6,9-12,14-16H2,1-3H3,(H,29,32)
• InChIKey: KUMKLUDNETVLDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(adamantan-1-yl)-4-oxo-1-pentyl-6-(propan-2-yl)-1,4-dihydroquinoline-3-carboxamide
• IUPAC Traditional name: N-(adamantan-1-yl)-6-isopropyl-4-oxo-1-pentylquinoline-3-carboxamide
• Synonyms: SER-601

Database IDs

• CAS Number: 1048038-90-9
• PubChem SID: 162223737
• PubChem CID: 25034551
• CHEMBL: 502276
• Chemspider ID: 24606023
• Wikipedia Title: SER-601

CALCULATED PROPERTIES

• Acid pKa: 15.320481
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.8946486
• LogD (pH = 7.4): 5.894721
• Log P: 5.894722
• Molar Refractivity: 130.3289 cm^3
• Polarizability: 50.00836 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false