1-[4-(1,3-benzodioxol-5-ylamino)-6-nitro-quinazolin-2-yl]piperidine-4-carboxylic acid

Systemtic Name: 1-[4-(1,3-benzodioxol-5-ylamino)-6-nitro-quinazolin-2-yl]piperidine-4-carboxylic acid Openeye Name: 1-[4-(1,3-benzodioxol-5-ylamino)-6-nitro-quinazolin-2-yl]piperidine-4-carboxylic acid CAS Name: 1-[4-(1,3-benzodioxol-5-ylamino)-6-nitro-2-quinazolinyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[4-(1,3-benzodioxol-5-ylamino)-6-nitroquinazolin-2-yl]piperidine-4-carboxylic acid Traditional Name: 1-[4-(1,3-benzodioxol-5-ylamino)-6-nitro-quinazolin-2-yl]isonipecotic acid Formula: C21H19N5O6 MolecularWeight: 437.40546

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1C(=O)O)C2=NC3=C(C=C(C=C3)[N+](=O)[O-])C(=N2)NC4=CC5=C(C=C4)OCO5

Isomeric SMILES

C1CN(CCC1C(=O)O)C2=NC3=C(C=C(C=C3)[N+](=O)[O-])C(=N2)NC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C21H19N5O6/c27-20(28)12-5-7-25(8-6-12)21-23-16-3-2-14(26(29)30)10-15(16)19(24-21)22-13-1-4-17-18(9-13)32-11-31-17/h1-4,9-10,12H,5-8,11H2,(H,27,28)(H,22,23,24)