propan-2-yl (2S)-2-cyano-2-[3-[4-(phenylmethyl)piperazin-4-ium-1-yl]quinoxalin-2-yl]ethanoate

Systemtic Name: propan-2-yl (2S)-2-cyano-2-[3-[4-(phenylmethyl)piperazin-4-ium-1-yl]quinoxalin-2-yl]ethanoate Openeye Name: isopropyl (2S)-2-[3-(4-benzylpiperazin-4-ium-1-yl)quinoxalin-2-yl]-2-cyano-acetate CAS Name: (2S)-2-cyano-2-[3-[4-(phenylmethyl)-1-piperazin-4-iumyl]-2-quinoxalinyl]acetic acid propan-2-yl ester IUPAC Name: propan-2-yl (2S)-2-[3-(4-benzylpiperazin-4-ium-1-yl)quinoxalin-2-yl]-2-cyanoacetate Traditional Name: (2S)-2-[3-(4-benzylpiperazin-4-ium-1-yl)quinoxalin-2-yl]-2-cyano-acetic acid isopropyl ester Formula: C25H28N5O2+ MolecularWeight: 430.52212

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)OC(=O)C(C#N)C1=NC2=CC=CC=C2N=C1N3CC[NH+](CC3)CC4=CC=CC=C4

Isomeric SMILES

CC(C)OC(=O)[C@H](C#N)C1=NC2=CC=CC=C2N=C1N3CC[NH+](CC3)CC4=CC=CC=C4

InChI

InChI=1S/C25H27N5O2/c1-18(2)32-25(31)20(16-26)23-24(28-22-11-7-6-10-21(22)27-23)30-14-12-29(13-15-30)17-19-8-4-3-5-9-19/h3-11,18,20H,12-15,17H2,1-2H3/p+1/t20-/m1/s1