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

Systemtic Name: [(1R,2S,5R)-5-methyl-2-propan-2-yl-cyclohexyl] 1-[(2-bromophenyl)methyl]-1-cyano-isoquinoline-2-carboxylate Openeye Name: [(1R,2S,5R)-2-isopropyl-5-methyl-cyclohexyl] 1-[(2-bromophenyl)methyl]-1-cyano-isoquinoline-2-carboxylate CAS Name: 1-[(2-bromophenyl)methyl]-1-cyano-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-[(2-bromophenyl)methyl]-1-cyanoisoquinoline-2-carboxylate Traditional Name: 1-(2-bromobenzyl)-1-cyano-isoquinoline-2-carboxylic acid [(1R,2S,5R)-2-isopropyl-5-methyl-cyclohexyl] ester Formula: C28H31BrN2O2 MolecularWeight: 507.46194

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC(C(C1)OC(=O)N2C=CC3=CC=CC=C3C2(CC4=CC=CC=C4Br)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=C4Br)C#N)C(C)C

InChI

InChI=1S/C28H31BrN2O2/c1-19(2)23-13-12-20(3)16-26(23)33-27(32)31-15-14-21-8-4-6-10-24(21)28(31,18-30)17-22-9-5-7-11-25(22)29/h4-11,14-15,19-20,23,26H,12-13,16-17H2,1-3H3/t20-,23+,26-,28?/m1/s1