4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylmethyl]-1-pyridin-4-yl-piperidine-4-carboxylic acid

Systemtic Name: 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylmethyl]-1-pyridin-4-yl-piperidine-4-carboxylic acid Openeye Name: 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylmethyl]-1-(4-pyridyl)piperidine-4-carboxylic acid CAS Name: 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylmethyl]-1-pyridin-4-yl-4-piperidinecarboxylic acid IUPAC Name: 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylmethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid Traditional Name: 4-[(2-amidino-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylmethyl]-1-(4-pyridyl)isonipecotic acid Formula: C22H27N5O4S MolecularWeight: 457.54588

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC2=C1C=CC(=C2)S(=O)(=O)CC3(CCN(CC3)C4=CC=NC=C4)C(=O)O)C(=N)N

Isomeric SMILES

C1CN(CC2=C1C=CC(=C2)S(=O)(=O)CC3(CCN(CC3)C4=CC=NC=C4)C(=O)O)C(=N)N

InChI

InChI=1S/C22H27N5O4S/c23-21(24)27-10-5-16-1-2-19(13-17(16)14-27)32(30,31)15-22(20(28)29)6-11-26(12-7-22)18-3-8-25-9-4-18/h1-4,8-9,13H,5-7,10-12,14-15H2,(H3,23,24)(H,28,29)