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

Systemtic Name: butyl (2S)-2-cyano-2-[3-[4-(phenylmethyl)piperazin-1-yl]quinoxalin-2-yl]ethanoate Openeye Name: butyl (2S)-2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-acetate CAS Name: (2S)-2-cyano-2-[3-[4-(phenylmethyl)-1-piperazinyl]-2-quinoxalinyl]acetic acid butyl ester IUPAC Name: butyl (2S)-2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate Traditional Name: (2S)-2-[3-(4-benzylpiperazino)quinoxalin-2-yl]-2-cyano-acetic acid butyl ester Formula: C26H29N5O2 MolecularWeight: 443.54076

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC(=O)C(C#N)C1=NC2=CC=CC=C2N=C1N3CCN(CC3)CC4=CC=CC=C4

Isomeric SMILES

CCCCOC(=O)[C@H](C#N)C1=NC2=CC=CC=C2N=C1N3CCN(CC3)CC4=CC=CC=C4

InChI

InChI=1S/C26H29N5O2/c1-2-3-17-33-26(32)21(18-27)24-25(29-23-12-8-7-11-22(23)28-24)31-15-13-30(14-16-31)19-20-9-5-4-6-10-20/h4-12,21H,2-3,13-17,19H2,1H3/t21-/m1/s1