1-[1,3-benzothiazol-2-yl(isoquinolin-6-yl)methyl]piperidine-3-carboxylic acid

Systemtic Name: 1-[1,3-benzothiazol-2-yl(isoquinolin-6-yl)methyl]piperidine-3-carboxylic acid Openeye Name: 1-[1,3-benzothiazol-2-yl(6-isoquinolyl)methyl]piperidine-3-carboxylic acid CAS Name: 1-[1,3-benzothiazol-2-yl(6-isoquinolinyl)methyl]-3-piperidinecarboxylic acid IUPAC Name: 1-[1,3-benzothiazol-2-yl(isoquinolin-6-yl)methyl]piperidine-3-carboxylic acid Traditional Name: 1-[1,3-benzothiazol-2-yl(6-isoquinolyl)methyl]nipecotic acid Formula: C23H21N3O2S MolecularWeight: 403.49674

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(CN(C1)C(C2=CC3=C(C=C2)C=NC=C3)C4=NC5=CC=CC=C5S4)C(=O)O

Isomeric SMILES

C1CC(CN(C1)C(C2=CC3=C(C=C2)C=NC=C3)C4=NC5=CC=CC=C5S4)C(=O)O

InChI

InChI=1S/C23H21N3O2S/c27-23(28)18-4-3-11-26(14-18)21(22-25-19-5-1-2-6-20(19)29-22)16-7-8-17-13-24-10-9-15(17)12-16/h1-2,5-10,12-13,18,21H,3-4,11,14H2,(H,27,28)