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

Systemtic Name: hexyl (2S)-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyano-ethanoate Openeye Name: hexyl (2S)-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyano-acetate CAS Name: (2S)-2-[3-[4-(3-chlorophenyl)-1-piperazinyl]-2-quinoxalinyl]-2-cyanoacetic acid hexyl ester IUPAC Name: hexyl (2S)-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate Traditional Name: (2S)-2-[3-[4-(3-chlorophenyl)piperazino]quinoxalin-2-yl]-2-cyano-acetic acid hexyl ester Formula: C27H30ClN5O2 MolecularWeight: 492.0124

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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)Cl

Isomeric SMILES

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

InChI

InChI=1S/C27H30ClN5O2/c1-2-3-4-7-17-35-27(34)22(19-29)25-26(31-24-12-6-5-11-23(24)30-25)33-15-13-32(14-16-33)21-10-8-9-20(28)18-21/h5-6,8-12,18,22H,2-4,7,13-17H2,1H3/t22-/m1/s1