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

Systemtic Name: [(1R,2S,5R)-5-methyl-2-propan-2-yl-cyclohexyl] 1-butyl-1-cyano-isoquinoline-2-carboxylate Openeye Name: [(1R,2S,5R)-2-isopropyl-5-methyl-cyclohexyl] 1-butyl-1-cyano-isoquinoline-2-carboxylate CAS Name: 1-butyl-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-butyl-1-cyanoisoquinoline-2-carboxylate Traditional Name: 1-butyl-1-cyano-isoquinoline-2-carboxylic acid [(1R,2S,5R)-2-isopropyl-5-methyl-cyclohexyl] ester Formula: C25H34N2O2 MolecularWeight: 394.54966

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1(C2=CC=CC=C2C=CN1C(=O)OC3CC(CCC3C(C)C)C)C#N

Isomeric SMILES

CCCCC1(C2=CC=CC=C2C=CN1C(=O)O[C@@H]3C[C@@H](CC[C@H]3C(C)C)C)C#N

InChI

InChI=1S/C25H34N2O2/c1-5-6-14-25(17-26)22-10-8-7-9-20(22)13-15-27(25)24(28)29-23-16-19(4)11-12-21(23)18(2)3/h7-10,13,15,18-19,21,23H,5-6,11-12,14,16H2,1-4H3/t19-,21+,23-,25?/m1/s1