5-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}-2-(naphthalen-1-yl)-1,3-oxazole-4-carbonitrile

• ChemBase ID: 222731
• Molecular Formular: C24H26N4O
• Molecular Mass: 386.48944
• Monoisotopic Mass: 386.21066147
• SMILES: c1(nc(c(o1)NC[C@H]1[C@@H]2N(CCC1)CCCC2)C#N)c1c2c(ccc1)cccc2
• Canonical SMILES: N#Cc1nc(oc1NC[C@@H]1CCCN2[C@@H]1CCCC2)c1cccc2c1cccc2
• InChI: InChI=1S/C24H26N4O/c25-15-21-24(26-16-18-9-6-14-28-13-4-3-12-22(18)28)29-23(27-21)20-11-5-8-17-7-1-2-10-19(17)20/h1-2,5,7-8,10-11,18,22,26H,3-4,6,9,12-14,16H2/t18-,22+/m0/s1
• InChIKey: INGZDDJORYCRCL-PGRDOPGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}-2-(naphthalen-1-yl)-1,3-oxazole-4-carbonitrile
• IUPAC Traditional name: 5-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}-2-(naphthalen-1-yl)-1,3-oxazole-4-carbonitrile

Database IDs

• PubChem SID: 164278641
• PubChem CID: 39378447

CALCULATED PROPERTIES

• Acid pKa: 14.45265
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9086217
• LogD (pH = 7.4): 2.433006
• Log P: 4.172497
• Molar Refractivity: 125.0984 cm^3
• Polarizability: 45.603226 Å^3
• Polar Surface Area: 65.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds