(phenylmethyl) 6-azanyl-8-(4-tert-butylphenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate

Systemtic Name: (phenylmethyl) 6-azanyl-8-(4-tert-butylphenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate Openeye Name: benzyl 6-amino-8-(4-tert-butylphenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate CAS Name: 6-amino-8-(4-tert-butylphenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylic acid (phenylmethyl) ester IUPAC Name: benzyl 6-amino-8-(4-tert-butylphenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate Traditional Name: 6-amino-8-(4-tert-butylphenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylic acid benzyl ester Formula: C30H29N5O2 MolecularWeight: 491.58356

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)C2C3CN(CC=C3C(=C(C2(C#N)C#N)N)C#N)C(=O)OCC4=CC=CC=C4

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)C2C3CN(CC=C3C(=C(C2(C#N)C#N)N)C#N)C(=O)OCC4=CC=CC=C4

InChI

InChI=1S/C30H29N5O2/c1-29(2,3)22-11-9-21(10-12-22)26-25-16-35(28(36)37-17-20-7-5-4-6-8-20)14-13-23(25)24(15-31)27(34)30(26,18-32)19-33/h4-13,25-26H,14,16-17,34H2,1-3H3