1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-nitro-phthalazin-1-yl]piperidine-4-carboxylic acid

Systemtic Name: 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-nitro-phthalazin-1-yl]piperidine-4-carboxylic acid Openeye Name: 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-nitro-phthalazin-1-yl]piperidine-4-carboxylic acid CAS Name: 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-nitro-1-phthalazinyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-nitrophthalazin-1-yl]piperidine-4-carboxylic acid Traditional Name: 1-[6-nitro-4-(piperonylamino)phthalazin-1-yl]isonipecotic acid Formula: C22H21N5O6 MolecularWeight: 451.43204

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1C(=O)O)C2=NN=C(C3=C2C=CC(=C3)[N+](=O)[O-])NCC4=CC5=C(C=C4)OCO5

Isomeric SMILES

C1CN(CCC1C(=O)O)C2=NN=C(C3=C2C=CC(=C3)[N+](=O)[O-])NCC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C22H21N5O6/c28-22(29)14-5-7-26(8-6-14)21-16-3-2-15(27(30)31)10-17(16)20(24-25-21)23-11-13-1-4-18-19(9-13)33-12-32-18/h1-4,9-10,14H,5-8,11-12H2,(H,23,24)(H,28,29)