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

Systemtic Name: propan-2-yl (2S)-2-cyano-2-[3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]quinoxalin-2-yl]ethanoate Openeye Name: isopropyl (2S)-2-[3-[4-[(E)-cinnamyl]piperazin-4-ium-1-yl]quinoxalin-2-yl]-2-cyano-acetate CAS Name: (2S)-2-cyano-2-[3-[4-[(E)-3-phenylprop-2-enyl]-1-piperazin-4-iumyl]-2-quinoxalinyl]acetic acid propan-2-yl ester IUPAC Name: propan-2-yl (2S)-2-cyano-2-[3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]quinoxalin-2-yl]acetate Traditional Name: (2S)-2-[3-[4-[(E)-cinnamyl]piperazin-4-ium-1-yl]quinoxalin-2-yl]-2-cyano-acetic acid isopropyl ester Formula: C27H30N5O2+ MolecularWeight: 456.5594

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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)CC=CC4=CC=CC=C4

Isomeric SMILES

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

InChI

InChI=1S/C27H29N5O2/c1-20(2)34-27(33)22(19-28)25-26(30-24-13-7-6-12-23(24)29-25)32-17-15-31(16-18-32)14-8-11-21-9-4-3-5-10-21/h3-13,20,22H,14-18H2,1-2H3/p+1/b11-8+/t22-/m1/s1