tert-butyl (2Z)-3-oxidanylidene-2-[3-(pyridin-3-ylcarbonylamino)isoindol-1-ylidene]butanoate

Systemtic Name: tert-butyl (2Z)-3-oxidanylidene-2-[3-(pyridin-3-ylcarbonylamino)isoindol-1-ylidene]butanoate Openeye Name: tert-butyl (2Z)-3-oxo-2-[3-(pyridine-3-carbonylamino)isoindol-1-ylidene]butanoate CAS Name: (2Z)-3-oxo-2-[3-[[oxo(3-pyridinyl)methyl]amino]-1-isoindolylidene]butanoic acid tert-butyl ester IUPAC Name: tert-butyl (2Z)-3-oxo-2-[3-(pyridine-3-carbonylamino)isoindol-1-ylidene]butanoate Traditional Name: (2Z)-3-keto-2-(3-nicotinamidoisoindol-1-ylidene)butyric acid tert-butyl ester Formula: C22H21N3O4 MolecularWeight: 391.41984

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C(=C1C2=CC=CC=C2C(=N1)NC(=O)C3=CN=CC=C3)C(=O)OC(C)(C)C

Isomeric SMILES

CC(=O)/C(=C/1\C2=CC=CC=C2C(=N1)NC(=O)C3=CN=CC=C3)/C(=O)OC(C)(C)C

InChI

InChI=1S/C22H21N3O4/c1-13(26)17(21(28)29-22(2,3)4)18-15-9-5-6-10-16(15)19(24-18)25-20(27)14-8-7-11-23-12-14/h5-12H,1-4H3,(H,24,25,27)/b18-17-