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

Systemtic Name: 2-methylpropyl (2S)-2-cyano-2-[3-[4-(phenylmethyl)piperazin-4-ium-1-yl]quinoxalin-2-yl]ethanoate Openeye Name: isobutyl (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 2-methylpropyl ester IUPAC Name: 2-methylpropyl (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 isobutyl ester Formula: C26H30N5O2+ MolecularWeight: 444.5487

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C26H29N5O2/c1-19(2)18-33-26(32)21(16-27)24-25(29-23-11-7-6-10-22(23)28-24)31-14-12-30(13-15-31)17-20-8-4-3-5-9-20/h3-11,19,21H,12-15,17-18H2,1-2H3/p+1/t21-/m1/s1