[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate; hexanedioic acid

Systemtic Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate; hexanedioic acid Openeye Name: adipic acid; [(3R)-quinuclidin-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate CAS Name: hexanedioic acid; (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid [(3R)-1-azabicyclo[2.2.2]octan-3-yl] ester IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate; hexanedioic acid Traditional Name: adipic acid; (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid [(3R)-quinuclidin-3-yl] ester Formula: C29H36N2O6 MolecularWeight: 508.60594

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Descriptors Computed from Structure

Canonical SMILES:

C1CN2CCC1C(C2)OC(=O)N3CCC4=CC=CC=C4C3C5=CC=CC=C5.C(CCC(=O)O)CC(=O)O

Isomeric SMILES

C1CN2CCC1[C@H](C2)OC(=O)N3CCC4=CC=CC=C4[C@@H]3C5=CC=CC=C5.C(CCC(=O)O)CC(=O)O

InChI

InChI=1S/C23H26N2O2.C6H10O4/c26-23(27-21-16-24-13-10-18(21)11-14-24)25-15-12-17-6-4-5-9-20(17)22(25)19-7-2-1-3-8-19;7-5(8)3-1-2-4-6(9)10/h1-9,18,21-22H,10-16H2;1-4H2,(H,7,8)(H,9,10)/t21-,22-;/m0./s1