[2-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfanyl]ethyl]-1-pyridin-4-yl-piperidin-4-yl] hydrogen carbonate

Systemtic Name: [2-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfanyl]ethyl]-1-pyridin-4-yl-piperidin-4-yl] hydrogen carbonate Openeye Name: [2-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfanyl]ethyl]-1-(4-pyridyl)-4-piperidyl] hydrogen carbonate CAS Name: carbonic acid [2-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)thio]ethyl]-1-pyridin-4-yl-4-piperidinyl] ester IUPAC Name: [2-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfanyl]ethyl]-1-pyridin-4-ylpiperidin-4-yl] hydrogen carbonate Traditional Name: carbonic acid [2-[2-[(2-amidino-3,4-dihydro-1H-isoquinolin-7-yl)thio]ethyl]-1-(4-pyridyl)-4-piperidyl] ester Formula: C23H29N5O3S MolecularWeight: 455.57306

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(C(CC1OC(=O)O)CCSC2=CC3=C(CCN(C3)C(=N)N)C=C2)C4=CC=NC=C4

Isomeric SMILES

C1CN(C(CC1OC(=O)O)CCSC2=CC3=C(CCN(C3)C(=N)N)C=C2)C4=CC=NC=C4

InChI

InChI=1S/C23H29N5O3S/c24-22(25)27-10-5-16-1-2-21(13-17(16)15-27)32-12-7-19-14-20(31-23(29)30)6-11-28(19)18-3-8-26-9-4-18/h1-4,8-9,13,19-20H,5-7,10-12,14-15H2,(H3,24,25)(H,29,30)