1-[1-(3H-1,2-benzodioxol-6-ylmethyl)-6-chloranyl-benzimidazol-2-yl]piperidine-4-carboxylic acid

Systemtic Name: 1-[1-(3H-1,2-benzodioxol-6-ylmethyl)-6-chloranyl-benzimidazol-2-yl]piperidine-4-carboxylic acid Openeye Name: 1-[1-(3H-1,2-benzodioxol-6-ylmethyl)-6-chloro-benzimidazol-2-yl]piperidine-4-carboxylic acid CAS Name: 1-[1-(3H-1,2-benzodioxol-6-ylmethyl)-6-chloro-2-benzimidazolyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[1-(3H-1,2-benzodioxol-6-ylmethyl)-6-chlorobenzimidazol-2-yl]piperidine-4-carboxylic acid Traditional Name: 1-[1-(3H-1,2-benzodioxol-6-ylmethyl)-6-chloro-benzimidazol-2-yl]isonipecotic acid Formula: C21H20ClN3O4 MolecularWeight: 413.8542

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1C(=O)O)C2=NC3=C(N2CC4=CC5=C(COO5)C=C4)C=C(C=C3)Cl

Isomeric SMILES

C1CN(CCC1C(=O)O)C2=NC3=C(N2CC4=CC5=C(COO5)C=C4)C=C(C=C3)Cl

InChI

InChI=1S/C21H20ClN3O4/c22-16-3-4-17-18(10-16)25(11-13-1-2-15-12-28-29-19(15)9-13)21(23-17)24-7-5-14(6-8-24)20(26)27/h1-4,9-10,14H,5-8,11-12H2,(H,26,27)