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

Systemtic Name: ethyl 1-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylate Openeye Name: ethyl 1-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylate CAS Name: 1-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitro-4-pyrimidinyl]-4-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl 1-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate Traditional Name: 1-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitro-pyrimidin-4-yl]isonipecotic acid ethyl ester Formula: C21H25N5O4 MolecularWeight: 411.4543

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCN(CC1)C2=NC=NC(=C2[N+](=O)[O-])N3CCC4=CC=CC=C4C3

Isomeric SMILES

CCOC(=O)C1CCN(CC1)C2=NC=NC(=C2[N+](=O)[O-])N3CCC4=CC=CC=C4C3

InChI

InChI=1S/C21H25N5O4/c1-2-30-21(27)16-8-10-24(11-9-16)19-18(26(28)29)20(23-14-22-19)25-12-7-15-5-3-4-6-17(15)13-25/h3-6,14,16H,2,7-13H2,1H3