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

Systemtic Name: 4-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfanyl]ethyl]-1-pyridin-4-yl-piperidine-4-carboxylic acid Openeye Name: 4-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfanyl]ethyl]-1-(4-pyridyl)piperidine-4-carboxylic acid CAS Name: 4-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)thio]ethyl]-1-pyridin-4-yl-4-piperidinecarboxylic acid IUPAC Name: 4-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfanyl]ethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid Traditional Name: 4-[2-[(2-amidino-3,4-dihydro-1H-isoquinolin-7-yl)thio]ethyl]-1-(4-pyridyl)isonipecotic acid Formula: C23H29N5O2S MolecularWeight: 439.57366

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC2=C1C=CC(=C2)SCCC3(CCN(CC3)C4=CC=NC=C4)C(=O)O)C(=N)N

Isomeric SMILES

C1CN(CC2=C1C=CC(=C2)SCCC3(CCN(CC3)C4=CC=NC=C4)C(=O)O)C(=N)N

InChI

InChI=1S/C23H29N5O2S/c24-22(25)28-11-5-17-1-2-20(15-18(17)16-28)31-14-8-23(21(29)30)6-12-27(13-7-23)19-3-9-26-10-4-19/h1-4,9-10,15H,5-8,11-14,16H2,(H3,24,25)(H,29,30)