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

Systemtic Name: 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-pyridin-4-yl-piperidine-4-carboxylic acid; sulfurous acid Openeye Name: 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(4-pyridyl)piperidine-4-carboxylic acid; sulfurous acid CAS Name: 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-pyridin-4-yl-4-piperidinecarboxylic acid; sulfurous acid IUPAC Name: 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid; sulfurous acid Traditional Name: 4-[(2-amidino-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(4-pyridyl)isonipecotic acid; sulfurous acid Formula: C22H29N5O6S MolecularWeight: 491.56056

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC2=C1C=CC(=C2)OCC3(CCN(CC3)C4=CC=NC=C4)C(=O)O)C(=N)N.OS(=O)O

Isomeric SMILES

C1CN(CC2=C1C=CC(=C2)OCC3(CCN(CC3)C4=CC=NC=C4)C(=O)O)C(=N)N.OS(=O)O

InChI

InChI=1S/C22H27N5O3.H2O3S/c23-21(24)27-10-5-16-1-2-19(13-17(16)14-27)30-15-22(20(28)29)6-11-26(12-7-22)18-3-8-25-9-4-18;1-4(2)3/h1-4,8-9,13H,5-7,10-12,14-15H2,(H3,23,24)(H,28,29);(H2,1,2,3)