2-methylpropyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]quinoxalin-2-yl]-2-cyano-ethanoate

Systemtic Name: 2-methylpropyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]quinoxalin-2-yl]-2-cyano-ethanoate Openeye Name: isobutyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]quinoxalin-2-yl]-2-cyano-acetate CAS Name: (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-2-quinoxalinyl]-2-cyanoacetic acid 2-methylpropyl ester IUPAC Name: 2-methylpropyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]quinoxalin-2-yl]-2-cyanoacetate Traditional Name: (2S)-2-cyano-2-[3-(4-piperonylpiperazin-4-ium-1-yl)quinoxalin-2-yl]acetic acid isobutyl ester Formula: C27H30N5O4+ MolecularWeight: 488.5582

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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=CC5=C(C=C4)OCO5

Isomeric SMILES

CC(C)COC(=O)[C@H](C#N)C1=NC2=CC=CC=C2N=C1N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C27H29N5O4/c1-18(2)16-34-27(33)20(14-28)25-26(30-22-6-4-3-5-21(22)29-25)32-11-9-31(10-12-32)15-19-7-8-23-24(13-19)36-17-35-23/h3-8,13,18,20H,9-12,15-17H2,1-2H3/p+1/t20-/m1/s1