tert-butyl 6-azanyl-5,7,7-tricyano-8-(3-ethoxy-4-propoxy-phenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate

Systemtic Name: tert-butyl 6-azanyl-5,7,7-tricyano-8-(3-ethoxy-4-propoxy-phenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate Openeye Name: tert-butyl 6-amino-5,7,7-tricyano-8-(3-ethoxy-4-propoxy-phenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate CAS Name: 6-amino-5,7,7-tricyano-8-(3-ethoxy-4-propoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl 6-amino-5,7,7-tricyano-8-(3-ethoxy-4-propoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate Traditional Name: 6-amino-5,7,7-tricyano-8-(3-ethoxy-4-propoxy-phenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylic acid tert-butyl ester Formula: C28H33N5O4 MolecularWeight: 503.59272

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Descriptors Computed from Structure

Canonical SMILES:

CCCOC1=C(C=C(C=C1)C2C3CN(CC=C3C(=C(C2(C#N)C#N)N)C#N)C(=O)OC(C)(C)C)OCC

Isomeric SMILES

CCCOC1=C(C=C(C=C1)C2C3CN(CC=C3C(=C(C2(C#N)C#N)N)C#N)C(=O)OC(C)(C)C)OCC

InChI

InChI=1S/C28H33N5O4/c1-6-12-36-22-9-8-18(13-23(22)35-7-2)24-21-15-33(26(34)37-27(3,4)5)11-10-19(21)20(14-29)25(32)28(24,16-30)17-31/h8-10,13,21,24H,6-7,11-12,15,32H2,1-5H3