ethanol; (phenylmethyl) 6-azanyl-5,7,7-tricyano-8-pyridin-3-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate

Systemtic Name: ethanol; (phenylmethyl) 6-azanyl-5,7,7-tricyano-8-pyridin-3-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate Openeye Name: benzyl 6-amino-5,7,7-tricyano-8-(3-pyridyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate; ethanol CAS Name: 6-amino-5,7,7-tricyano-8-(3-pyridinyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylic acid (phenylmethyl) ester; ethanol IUPAC Name: benzyl 6-amino-5,7,7-tricyano-8-pyridin-3-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate; ethanol Traditional Name: 6-amino-5,7,7-tricyano-8-(3-pyridyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylic acid benzyl ester; ethanol Formula: C27H26N6O3 MolecularWeight: 482.53374

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Descriptors Computed from Structure

Canonical SMILES:

CCO.C1C=C2C(CN1C(=O)OCC3=CC=CC=C3)C(C(C(=C2C#N)N)(C#N)C#N)C4=CN=CC=C4

Isomeric SMILES

CCO.C1C=C2C(CN1C(=O)OCC3=CC=CC=C3)C(C(C(=C2C#N)N)(C#N)C#N)C4=CN=CC=C4

InChI

InChI=1S/C25H20N6O2.C2H6O/c26-11-20-19-8-10-31(24(32)33-14-17-5-2-1-3-6-17)13-21(19)22(18-7-4-9-30-12-18)25(15-27,16-28)23(20)29;1-2-3/h1-9,12,21-22H,10,13-14,29H2;3H,2H2,1H3