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

Systemtic Name: (phenylmethyl) 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxidanylidene-ethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate Openeye Name: benzyl 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 (phenylmethyl) ester IUPAC Name: benzyl 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 benzyl ester Formula: C29H29N7O5 MolecularWeight: 555.58446

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(C(CN1C(=O)OCC2=CC=CC=C2)CC(=O)NCC3=CC4=C(C=C3)OCO4)C5=NC(=NC=C5)N6C=CN=C6

Isomeric SMILES

C1CN(C(CN1C(=O)OCC2=CC=CC=C2)CC(=O)NCC3=CC4=C(C=C3)OCO4)C5=NC(=NC=C5)N6C=CN=C6

InChI

InChI=1S/C29H29N7O5/c37-27(32-16-22-6-7-24-25(14-22)41-20-40-24)15-23-17-34(29(38)39-18-21-4-2-1-3-5-21)12-13-36(23)26-8-9-31-28(33-26)35-11-10-30-19-35/h1-11,14,19,23H,12-13,15-18,20H2,(H,32,37)