tert-butyl (8S,8aR)-6-azanylidene-5,7,7-tricyano-8-pyridin-3-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate

Systemtic Name: tert-butyl (8S,8aR)-6-azanylidene-5,7,7-tricyano-8-pyridin-3-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate Openeye Name: tert-butyl (8S,8aR)-5,7,7-tricyano-6-imino-8-(3-pyridyl)-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate CAS Name: (8S,8aR)-5,7,7-tricyano-6-imino-8-(3-pyridinyl)-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl (8S,8aR)-5,7,7-tricyano-6-imino-8-pyridin-3-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate Traditional Name: (8S,8aR)-5,7,7-tricyano-6-imino-8-(3-pyridyl)-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester Formula: C22H22N6O2 MolecularWeight: 402.44908

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CC=C2C(C1)C(C(C(=N)C2C#N)(C#N)C#N)C3=CN=CC=C3

Isomeric SMILES

CC(C)(C)OC(=O)N1CC=C2[C@H](C1)[C@H](C(C(=N)C2C#N)(C#N)C#N)C3=CN=CC=C3

InChI

InChI=1S/C22H22N6O2/c1-21(2,3)30-20(29)28-8-6-15-16(9-23)19(26)22(12-24,13-25)18(17(15)11-28)14-5-4-7-27-10-14/h4-7,10,16-18,26H,8,11H2,1-3H3/t16?,17-,18+/m0/s1