3-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxidanylidene-ethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)-N-phenyl-piperazine-1-carboxamide

Systemtic Name: 3-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxidanylidene-ethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)-N-phenyl-piperazine-1-carboxamide Openeye Name: 3-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxo-ethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)-N-phenyl-piperazine-1-carboxamide CAS Name: 3-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-[2-(1-imidazolyl)-4-pyrimidinyl]-N-phenyl-1-piperazinecarboxamide IUPAC Name: 3-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)-N-phenylpiperazine-1-carboxamide Traditional Name: 3-[2-(homopiperonylamino)-2-keto-ethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)-N-phenyl-piperazine-1-carboxamide Formula: C29H30N8O4 MolecularWeight: 554.5997

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(C(CN1C(=O)NC2=CC=CC=C2)CC(=O)NCCC3=CC4=C(C=C3)OCO4)C5=NC(=NC=C5)N6C=CN=C6

Isomeric SMILES

C1CN(C(CN1C(=O)NC2=CC=CC=C2)CC(=O)NCCC3=CC4=C(C=C3)OCO4)C5=NC(=NC=C5)N6C=CN=C6

InChI

InChI=1S/C29H30N8O4/c38-27(31-10-8-21-6-7-24-25(16-21)41-20-40-24)17-23-18-35(29(39)33-22-4-2-1-3-5-22)14-15-37(23)26-9-11-32-28(34-26)36-13-12-30-19-36/h1-7,9,11-13,16,19,23H,8,10,14-15,17-18,20H2,(H,31,38)(H,33,39)