[(1R,2S,5R)-5-methyl-2-propan-2-yl-cyclohexyl] 1-cyano-1-(phenylmethyl)isoquinoline-2-carboxylate

Systemtic Name: [(1R,2S,5R)-5-methyl-2-propan-2-yl-cyclohexyl] 1-cyano-1-(phenylmethyl)isoquinoline-2-carboxylate Openeye Name: [(1R,2S,5R)-2-isopropyl-5-methyl-cyclohexyl] 1-benzyl-1-cyano-isoquinoline-2-carboxylate CAS Name: 1-cyano-1-(phenylmethyl)-2-isoquinolinecarboxylic acid [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] ester IUPAC Name: [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-benzyl-1-cyanoisoquinoline-2-carboxylate Traditional Name: 1-benzyl-1-cyano-isoquinoline-2-carboxylic acid [(1R,2S,5R)-2-isopropyl-5-methyl-cyclohexyl] ester Formula: C28H32N2O2 MolecularWeight: 428.56588

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC(C(C1)OC(=O)N2C=CC3=CC=CC=C3C2(CC4=CC=CC=C4)C#N)C(C)C

Isomeric SMILES

C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)N2C=CC3=CC=CC=C3C2(CC4=CC=CC=C4)C#N)C(C)C

InChI

InChI=1S/C28H32N2O2/c1-20(2)24-14-13-21(3)17-26(24)32-27(31)30-16-15-23-11-7-8-12-25(23)28(30,19-29)18-22-9-5-4-6-10-22/h4-12,15-16,20-21,24,26H,13-14,17-18H2,1-3H3/t21-,24+,26-,28?/m1/s1