tert-butyl (3S)-2-[2-cyano-3-(2,6-dimethyl-4-oxidanyl-phenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

Systemtic Name: tert-butyl (3S)-2-[2-cyano-3-(2,6-dimethyl-4-oxidanyl-phenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate Openeye Name: tert-butyl (3S)-2-[2-cyano-3-(4-hydroxy-2,6-dimethyl-phenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate CAS Name: (3S)-2-[2-cyano-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl (3S)-2-[2-cyano-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate Traditional Name: (3S)-2-[2-cyano-3-(4-hydroxy-2,6-dimethyl-phenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid tert-butyl ester Formula: C26H30N2O4 MolecularWeight: 434.5274

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1CC(C#N)C(=O)N2CC3=CC=CC=C3CC2C(=O)OC(C)(C)C)C)O

Isomeric SMILES

CC1=CC(=CC(=C1CC(C#N)C(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)OC(C)(C)C)C)O

InChI

InChI=1S/C26H30N2O4/c1-16-10-21(29)11-17(2)22(16)12-20(14-27)24(30)28-15-19-9-7-6-8-18(19)13-23(28)25(31)32-26(3,4)5/h6-11,20,23,29H,12-13,15H2,1-5H3/t20?,23-/m0/s1