(phenylmethyl) (8S,8aR)-6-azanylidene-5,7,7-tricyano-8-pyridin-4-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate

Systemtic Name: (phenylmethyl) (8S,8aR)-6-azanylidene-5,7,7-tricyano-8-pyridin-4-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate Openeye Name: benzyl (8S,8aR)-5,7,7-tricyano-6-imino-8-(4-pyridyl)-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate CAS Name: (8S,8aR)-5,7,7-tricyano-6-imino-8-pyridin-4-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylic acid (phenylmethyl) ester IUPAC Name: benzyl (8S,8aR)-5,7,7-tricyano-6-imino-8-pyridin-4-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate Traditional Name: (8S,8aR)-5,7,7-tricyano-6-imino-8-(4-pyridyl)-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylic acid benzyl ester Formula: C25H20N6O2 MolecularWeight: 436.4653

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Descriptors Computed from Structure

Canonical SMILES:

C1C=C2C(CN1C(=O)OCC3=CC=CC=C3)C(C(C(=N)C2C#N)(C#N)C#N)C4=CC=NC=C4

Isomeric SMILES

C1C=C2[C@H](CN1C(=O)OCC3=CC=CC=C3)[C@H](C(C(=N)C2C#N)(C#N)C#N)C4=CC=NC=C4

InChI

InChI=1S/C25H20N6O2/c26-12-20-19-8-11-31(24(32)33-14-17-4-2-1-3-5-17)13-21(19)22(18-6-9-30-10-7-18)25(15-27,16-28)23(20)29/h1-10,20-22,29H,11,13-14H2/t20?,21-,22+/m0/s1