N-(1,3-benzodioxol-5-ylmethyl)-1-(2-imidazol-1-ylpyrimidin-4-yl)azepane-2-carboxamide

Systemtic Name: N-(1,3-benzodioxol-5-ylmethyl)-1-(2-imidazol-1-ylpyrimidin-4-yl)azepane-2-carboxamide Openeye Name: N-(1,3-benzodioxol-5-ylmethyl)-1-(2-imidazol-1-ylpyrimidin-4-yl)azepane-2-carboxamide CAS Name: N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(1-imidazolyl)-4-pyrimidinyl]-2-azepanecarboxamide IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-1-(2-imidazol-1-ylpyrimidin-4-yl)azepane-2-carboxamide Traditional Name: 1-(2-imidazol-1-ylpyrimidin-4-yl)-N-piperonyl-azepane-2-carboxamide Formula: C22H24N6O3 MolecularWeight: 420.46436

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(N(CC1)C2=NC(=NC=C2)N3C=CN=C3)C(=O)NCC4=CC5=C(C=C4)OCO5

Isomeric SMILES

C1CCC(N(CC1)C2=NC(=NC=C2)N3C=CN=C3)C(=O)NCC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C22H24N6O3/c29-21(25-13-16-5-6-18-19(12-16)31-15-30-18)17-4-2-1-3-10-28(17)20-7-8-24-22(26-20)27-11-9-23-14-27/h5-9,11-12,14,17H,1-4,10,13,15H2,(H,25,29)