tert-butyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxidanylidene-ethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate

Systemtic Name: tert-butyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxidanylidene-ethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate Openeye Name: tert-butyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-ethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate CAS Name: 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-[2-(1-imidazolyl)-4-pyrimidinyl]-1-piperazinecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate Traditional Name: 4-(2-imidazol-1-ylpyrimidin-4-yl)-3-[2-keto-2-(piperonylamino)ethyl]piperazine-1-carboxylic acid tert-butyl ester Formula: C26H31N7O5 MolecularWeight: 521.56824

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCN(C(C1)CC(=O)NCC2=CC3=C(C=C2)OCO3)C4=NC(=NC=C4)N5C=CN=C5

Isomeric SMILES

CC(C)(C)OC(=O)N1CCN(C(C1)CC(=O)NCC2=CC3=C(C=C2)OCO3)C4=NC(=NC=C4)N5C=CN=C5

InChI

InChI=1S/C26H31N7O5/c1-26(2,3)38-25(35)31-10-11-33(22-6-7-28-24(30-22)32-9-8-27-16-32)19(15-31)13-23(34)29-14-18-4-5-20-21(12-18)37-17-36-20/h4-9,12,16,19H,10-11,13-15,17H2,1-3H3,(H,29,34)