[2-(azepan-1-yl)-2-oxidanylidene-ethyl] 3-methyl-1,6-diphenyl-pyrazolo[3,4-b]pyridine-4-carboxylate

Systemtic Name: [2-(azepan-1-yl)-2-oxidanylidene-ethyl] 3-methyl-1,6-diphenyl-pyrazolo[3,4-b]pyridine-4-carboxylate Openeye Name: [2-(azepan-1-yl)-2-oxo-ethyl] 3-methyl-1,6-diphenyl-pyrazolo[3,4-b]pyridine-4-carboxylate CAS Name: 3-methyl-1,6-diphenyl-4-pyrazolo[3,4-b]pyridinecarboxylic acid [2-(1-azepanyl)-2-oxoethyl] ester IUPAC Name: [2-(azepan-1-yl)-2-oxoethyl] 3-methyl-1,6-diphenylpyrazolo[3,4-b]pyridine-4-carboxylate Traditional Name: 3-methyl-1,6-diphenyl-pyrazolo[3,4-b]pyridine-4-carboxylic acid [2-(azepan-1-yl)-2-keto-ethyl] ester Formula: C28H28N4O3 MolecularWeight: 468.54692

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C2=C1C(=CC(=N2)C3=CC=CC=C3)C(=O)OCC(=O)N4CCCCCC4)C5=CC=CC=C5

Isomeric SMILES

CC1=NN(C2=C1C(=CC(=N2)C3=CC=CC=C3)C(=O)OCC(=O)N4CCCCCC4)C5=CC=CC=C5

InChI

InChI=1S/C28H28N4O3/c1-20-26-23(28(34)35-19-25(33)31-16-10-2-3-11-17-31)18-24(21-12-6-4-7-13-21)29-27(26)32(30-20)22-14-8-5-9-15-22/h4-9,12-15,18H,2-3,10-11,16-17,19H2,1H3