[(1R,2S,5R)-5-methyl-2-propan-2-yl-cyclohexyl] 4-bromanyl-1-cyano-3-methoxy-1-prop-2-enyl-3,4-dihydroisoquinoline-2-carboxylate

Systemtic Name: [(1R,2S,5R)-5-methyl-2-propan-2-yl-cyclohexyl] 4-bromanyl-1-cyano-3-methoxy-1-prop-2-enyl-3,4-dihydroisoquinoline-2-carboxylate Openeye Name: [(1R,2S,5R)-2-isopropyl-5-methyl-cyclohexyl] 1-allyl-4-bromo-1-cyano-3-methoxy-3,4-dihydroisoquinoline-2-carboxylate CAS Name: 4-bromo-1-cyano-3-methoxy-1-prop-2-enyl-3,4-dihydroisoquinoline-2-carboxylic acid [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] ester IUPAC Name: [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-bromo-1-cyano-3-methoxy-1-prop-2-enyl-3,4-dihydroisoquinoline-2-carboxylate Traditional Name: 1-allyl-4-bromo-1-cyano-3-methoxy-3,4-dihydroisoquinoline-2-carboxylic acid [(1R,2S,5R)-2-isopropyl-5-methyl-cyclohexyl] ester Formula: C25H33BrN2O3 MolecularWeight: 489.44512

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC(C(C1)OC(=O)N2C(C(C3=CC=CC=C3C2(CC=C)C#N)Br)OC)C(C)C

Isomeric SMILES

C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)N2C(C(C3=CC=CC=C3C2(CC=C)C#N)Br)OC)C(C)C

InChI

InChI=1S/C25H33BrN2O3/c1-6-13-25(15-27)20-10-8-7-9-19(20)22(26)23(30-5)28(25)24(29)31-21-14-17(4)11-12-18(21)16(2)3/h6-10,16-18,21-23H,1,11-14H2,2-5H3/t17-,18+,21-,22?,23?,25?/m1/s1