tert-butyl 4-[4-(3-methyl-5-phenyl-pyrazol-1-yl)piperidin-1-yl]-2-(1,3-thiazolidin-3-ylcarbonyl)-3H-pyrrolizin-4-ium-1-carboxylate

Systemtic Name: tert-butyl 4-[4-(3-methyl-5-phenyl-pyrazol-1-yl)piperidin-1-yl]-2-(1,3-thiazolidin-3-ylcarbonyl)-3H-pyrrolizin-4-ium-1-carboxylate Openeye Name: tert-butyl 4-[4-(3-methyl-5-phenyl-pyrazol-1-yl)-1-piperidyl]-2-(thiazolidine-3-carbonyl)-3H-pyrrolizin-4-ium-1-carboxylate CAS Name: 4-[4-(3-methyl-5-phenyl-1-pyrazolyl)-1-piperidinyl]-2-[oxo(3-thiazolidinyl)methyl]-3H-pyrrolizin-4-ium-1-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[4-(3-methyl-5-phenylpyrazol-1-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)-3H-pyrrolizin-4-ium-1-carboxylate Traditional Name: 4-[4-(3-methyl-5-phenyl-pyrazol-1-yl)piperidino]-2-(thiazolidine-3-carbonyl)-3H-pyrrolizin-4-ium-1-carboxylic acid tert-butyl ester Formula: C31H38N5O3S+ MolecularWeight: 560.73012

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=C1)C2=CC=CC=C2)C3CCN(CC3)[N+]45CC(=C(C4=CC=C5)C(=O)OC(C)(C)C)C(=O)N6CCSC6

Isomeric SMILES

CC1=NN(C(=C1)C2=CC=CC=C2)C3CCN(CC3)[N+]45CC(=C(C4=CC=C5)C(=O)OC(C)(C)C)C(=O)N6CCSC6

InChI

InChI=1S/C31H38N5O3S/c1-22-19-26(23-9-6-5-7-10-23)35(32-22)24-12-14-34(15-13-24)36-17-8-11-27(36)28(30(38)39-31(2,3)4)25(20-36)29(37)33-16-18-40-21-33/h5-11,17,19,24H,12-16,18,20-21H2,1-4H3/q+1