ethyl 1-[6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylate

Systemtic Name: ethyl 1-[6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylate Openeye Name: ethyl 1-[6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylate CAS Name: 1-[6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-5-nitro-4-pyrimidinyl]-4-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl 1-[6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate Traditional Name: 1-[6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-5-nitro-pyrimidin-4-yl]isonipecotic acid ethyl ester Formula: C21H25N5O6 MolecularWeight: 443.4531

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCN(CC1)C2=C(C(=NC=N2)NC3=CC4=C(C=C3)OCCCO4)[N+](=O)[O-]

Isomeric SMILES

CCOC(=O)C1CCN(CC1)C2=C(C(=NC=N2)NC3=CC4=C(C=C3)OCCCO4)[N+](=O)[O-]

InChI

InChI=1S/C21H25N5O6/c1-2-30-21(27)14-6-8-25(9-7-14)20-18(26(28)29)19(22-13-23-20)24-15-4-5-16-17(12-15)32-11-3-10-31-16/h4-5,12-14H,2-3,6-11H2,1H3,(H,22,23,24)