1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-nitro-quinazolin-7-yl]piperidine-4-carboxylic acid

Systemtic Name: 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-nitro-quinazolin-7-yl]piperidine-4-carboxylic acid Openeye Name: 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-nitro-quinazolin-7-yl]piperidine-4-carboxylic acid CAS Name: 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-nitro-7-quinazolinyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-nitroquinazolin-7-yl]piperidine-4-carboxylic acid Traditional Name: 1-[6-nitro-4-(piperonylamino)quinazolin-7-yl]isonipecotic acid Formula: C22H21N5O6 MolecularWeight: 451.43204

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1C(=O)O)C2=C(C=C3C(=C2)N=CN=C3NCC4=CC5=C(C=C4)OCO5)[N+](=O)[O-]

Isomeric SMILES

C1CN(CCC1C(=O)O)C2=C(C=C3C(=C2)N=CN=C3NCC4=CC5=C(C=C4)OCO5)[N+](=O)[O-]

InChI

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