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

Systemtic Name: 2-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfanyl]ethyl]-1-pyridin-4-yl-piperidine-4-carboxylic acid Openeye Name: 2-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfanyl]ethyl]-1-(4-pyridyl)piperidine-4-carboxylic acid CAS Name: 2-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)thio]ethyl]-1-pyridin-4-yl-4-piperidinecarboxylic acid IUPAC Name: 2-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfanyl]ethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid Traditional Name: 2-[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(C(CC1C(=O)O)CCSC2=CC3=C(CCN(C3)C(=N)N)C=C2)C4=CC=NC=C4

Isomeric SMILES

C1CN(C(CC1C(=O)O)CCSC2=CC3=C(CCN(C3)C(=N)N)C=C2)C4=CC=NC=C4

InChI

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