1-[1-(2-bromanyl-4,5-dimethoxy-phenyl)-2-pyridin-2-yl-ethyl]piperidine-4-carboxylic acid

Systemtic Name: 1-[1-(2-bromanyl-4,5-dimethoxy-phenyl)-2-pyridin-2-yl-ethyl]piperidine-4-carboxylic acid Openeye Name: 1-[1-(2-bromo-4,5-dimethoxy-phenyl)-2-(2-pyridyl)ethyl]piperidine-4-carboxylic acid CAS Name: 1-[1-(2-bromo-4,5-dimethoxyphenyl)-2-(2-pyridinyl)ethyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[1-(2-bromo-4,5-dimethoxyphenyl)-2-pyridin-2-ylethyl]piperidine-4-carboxylic acid Traditional Name: 1-[1-(2-bromo-4,5-dimethoxy-phenyl)-2-(2-pyridyl)ethyl]isonipecotic acid Formula: C21H25BrN2O4 MolecularWeight: 449.3382

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C(=C1)C(CC2=CC=CC=N2)N3CCC(CC3)C(=O)O)Br)OC

Isomeric SMILES

COC1=C(C=C(C(=C1)C(CC2=CC=CC=N2)N3CCC(CC3)C(=O)O)Br)OC

InChI

InChI=1S/C21H25BrN2O4/c1-27-19-12-16(17(22)13-20(19)28-2)18(11-15-5-3-4-8-23-15)24-9-6-14(7-10-24)21(25)26/h3-5,8,12-14,18H,6-7,9-11H2,1-2H3,(H,25,26)