ethyl 1-[3-[(1R)-2-(1,3-benzodioxol-5-ylmethylamino)-1-cyano-2-oxidanylidene-ethyl]quinoxalin-2-yl]piperidine-4-carboxylate

Systemtic Name: ethyl 1-[3-[(1R)-2-(1,3-benzodioxol-5-ylmethylamino)-1-cyano-2-oxidanylidene-ethyl]quinoxalin-2-yl]piperidine-4-carboxylate Openeye Name: ethyl 1-[3-[(1R)-2-(1,3-benzodioxol-5-ylmethylamino)-1-cyano-2-oxo-ethyl]quinoxalin-2-yl]piperidine-4-carboxylate CAS Name: 1-[3-[(1R)-2-(1,3-benzodioxol-5-ylmethylamino)-1-cyano-2-oxoethyl]-2-quinoxalinyl]-4-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl 1-[3-[(1R)-2-(1,3-benzodioxol-5-ylmethylamino)-1-cyano-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate Traditional Name: 1-[3-[(1R)-1-cyano-2-keto-2-(piperonylamino)ethyl]quinoxalin-2-yl]isonipecotic acid ethyl ester Formula: C27H27N5O5 MolecularWeight: 501.53378

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCN(CC1)C2=NC3=CC=CC=C3N=C2C(C#N)C(=O)NCC4=CC5=C(C=C4)OCO5

Isomeric SMILES

CCOC(=O)C1CCN(CC1)C2=NC3=CC=CC=C3N=C2[C@H](C#N)C(=O)NCC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C27H27N5O5/c1-2-35-27(34)18-9-11-32(12-10-18)25-24(30-20-5-3-4-6-21(20)31-25)19(14-28)26(33)29-15-17-7-8-22-23(13-17)37-16-36-22/h3-8,13,18-19H,2,9-12,15-16H2,1H3,(H,29,33)/t19-/m0/s1