hexyl (2S)-2-cyano-2-[3-(4-phenylpiperazin-1-yl)quinoxalin-2-yl]ethanoate

Systemtic Name: hexyl (2S)-2-cyano-2-[3-(4-phenylpiperazin-1-yl)quinoxalin-2-yl]ethanoate Openeye Name: hexyl (2S)-2-cyano-2-[3-(4-phenylpiperazin-1-yl)quinoxalin-2-yl]acetate CAS Name: (2S)-2-cyano-2-[3-(4-phenyl-1-piperazinyl)-2-quinoxalinyl]acetic acid hexyl ester IUPAC Name: hexyl (2S)-2-cyano-2-[3-(4-phenylpiperazin-1-yl)quinoxalin-2-yl]acetate Traditional Name: (2S)-2-cyano-2-[3-(4-phenylpiperazino)quinoxalin-2-yl]acetic acid hexyl ester Formula: C27H31N5O2 MolecularWeight: 457.56734

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCOC(=O)C(C#N)C1=NC2=CC=CC=C2N=C1N3CCN(CC3)C4=CC=CC=C4

Isomeric SMILES

CCCCCCOC(=O)[C@H](C#N)C1=NC2=CC=CC=C2N=C1N3CCN(CC3)C4=CC=CC=C4

InChI

InChI=1S/C27H31N5O2/c1-2-3-4-10-19-34-27(33)22(20-28)25-26(30-24-14-9-8-13-23(24)29-25)32-17-15-31(16-18-32)21-11-6-5-7-12-21/h5-9,11-14,22H,2-4,10,15-19H2,1H3/t22-/m1/s1