4-[3-(3-chloranyl-6-methoxy-quinolin-4-yl)-3-oxidanylidene-propyl]-1-(2-phenylsulfanylethyl)piperidine-3-carboxylic acid

Systemtic Name: 4-[3-(3-chloranyl-6-methoxy-quinolin-4-yl)-3-oxidanylidene-propyl]-1-(2-phenylsulfanylethyl)piperidine-3-carboxylic acid Openeye Name: 4-[3-(3-chloro-6-methoxy-4-quinolyl)-3-oxo-propyl]-1-(2-phenylsulfanylethyl)piperidine-3-carboxylic acid CAS Name: 4-[3-(3-chloro-6-methoxy-4-quinolinyl)-3-oxopropyl]-1-[2-(phenylthio)ethyl]-3-piperidinecarboxylic acid IUPAC Name: 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-phenylsulfanylethyl)piperidine-3-carboxylic acid Traditional Name: 4-[3-(3-chloro-6-methoxy-4-quinolyl)-3-keto-propyl]-1-[2-(phenylthio)ethyl]nipecotic acid Formula: C27H29ClN2O4S MolecularWeight: 513.04816

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC2=C(C(=CN=C2C=C1)Cl)C(=O)CCC3CCN(CC3C(=O)O)CCSC4=CC=CC=C4

Isomeric SMILES

COC1=CC2=C(C(=CN=C2C=C1)Cl)C(=O)CCC3CCN(CC3C(=O)O)CCSC4=CC=CC=C4

InChI

InChI=1S/C27H29ClN2O4S/c1-34-19-8-9-24-21(15-19)26(23(28)16-29-24)25(31)10-7-18-11-12-30(17-22(18)27(32)33)13-14-35-20-5-3-2-4-6-20/h2-6,8-9,15-16,18,22H,7,10-14,17H2,1H3,(H,32,33)