1-[2-(1,3-benzodioxol-5-ylmethylamino)-6-chloranyl-quinolin-4-yl]piperidine-4-carboxylic acid

Systemtic Name: 1-[2-(1,3-benzodioxol-5-ylmethylamino)-6-chloranyl-quinolin-4-yl]piperidine-4-carboxylic acid Openeye Name: 1-[2-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-4-quinolyl]piperidine-4-carboxylic acid CAS Name: 1-[2-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-4-quinolinyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[2-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinolin-4-yl]piperidine-4-carboxylic acid Traditional Name: 1-[6-chloro-2-(piperonylamino)-4-quinolyl]isonipecotic acid Formula: C23H22ClN3O4 MolecularWeight: 439.89148

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1C(=O)O)C2=CC(=NC3=C2C=C(C=C3)Cl)NCC4=CC5=C(C=C4)OCO5

Isomeric SMILES

C1CN(CCC1C(=O)O)C2=CC(=NC3=C2C=C(C=C3)Cl)NCC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C23H22ClN3O4/c24-16-2-3-18-17(10-16)19(27-7-5-15(6-8-27)23(28)29)11-22(26-18)25-12-14-1-4-20-21(9-14)31-13-30-20/h1-4,9-11,15H,5-8,12-13H2,(H,25,26)(H,28,29)