[(2S)-2-methylbutyl] (2R)-2-cyano-2-[3-(4-ethylpiperazin-4-ium-1-yl)quinoxalin-2-yl]ethanoate

Systemtic Name: [(2S)-2-methylbutyl] (2R)-2-cyano-2-[3-(4-ethylpiperazin-4-ium-1-yl)quinoxalin-2-yl]ethanoate Openeye Name: [(2S)-2-methylbutyl] (2R)-2-cyano-2-[3-(4-ethylpiperazin-4-ium-1-yl)quinoxalin-2-yl]acetate CAS Name: (2R)-2-cyano-2-[3-(4-ethyl-1-piperazin-4-iumyl)-2-quinoxalinyl]acetic acid [(2S)-2-methylbutyl] ester IUPAC Name: [(2S)-2-methylbutyl] (2R)-2-cyano-2-[3-(4-ethylpiperazin-4-ium-1-yl)quinoxalin-2-yl]acetate Traditional Name: (2R)-2-cyano-2-[3-(4-ethylpiperazin-4-ium-1-yl)quinoxalin-2-yl]acetic acid [(2S)-2-methylbutyl] ester Formula: C22H30N5O2+ MolecularWeight: 396.5059

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H29N5O2/c1-4-16(3)15-29-22(28)17(14-23)20-21(27-12-10-26(5-2)11-13-27)25-19-9-7-6-8-18(19)24-20/h6-9,16-17H,4-5,10-13,15H2,1-3H3/p+1/t16-,17-/m0/s1