1-[1,3-benzodioxol-5-yl(quinolin-3-yl)methyl]piperidine-3-carboxylic acid

Systemtic Name: 1-[1,3-benzodioxol-5-yl(quinolin-3-yl)methyl]piperidine-3-carboxylic acid Openeye Name: 1-[1,3-benzodioxol-5-yl(3-quinolyl)methyl]piperidine-3-carboxylic acid CAS Name: 1-[1,3-benzodioxol-5-yl(3-quinolinyl)methyl]-3-piperidinecarboxylic acid IUPAC Name: 1-[1,3-benzodioxol-5-yl(quinolin-3-yl)methyl]piperidine-3-carboxylic acid Traditional Name: 1-[1,3-benzodioxol-5-yl(3-quinolyl)methyl]nipecotic acid Formula: C23H22N2O4 MolecularWeight: 390.43178

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(CN(C1)C(C2=CC3=C(C=C2)OCO3)C4=CC5=CC=CC=C5N=C4)C(=O)O

Isomeric SMILES

C1CC(CN(C1)C(C2=CC3=C(C=C2)OCO3)C4=CC5=CC=CC=C5N=C4)C(=O)O

InChI

InChI=1S/C23H22N2O4/c26-23(27)17-5-3-9-25(13-17)22(16-7-8-20-21(11-16)29-14-28-20)18-10-15-4-1-2-6-19(15)24-12-18/h1-2,4,6-8,10-12,17,22H,3,5,9,13-14H2,(H,26,27)