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

Systemtic Name: 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-pyrimidin-4-yl-piperidine-4-carboxylic acid dihydrochloride Openeye Name: 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-pyrimidin-4-yl-piperidine-4-carboxylic acid dihydrochloride CAS Name: 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(4-pyrimidinyl)-4-piperidinecarboxylic acid dihydrochloride IUPAC Name: 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-pyrimidin-4-ylpiperidine-4-carboxylic acid dihydrochloride Traditional Name: 4-[(2-amidino-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(4-pyrimidyl)isonipecotic acid dihydrochloride Formula: C21H28Cl2N6O3 MolecularWeight: 483.39142

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H26N6O3.2ClH/c22-20(23)27-8-4-15-1-2-17(11-16(15)12-27)30-13-21(19(28)29)5-9-26(10-6-21)18-3-7-24-14-25-18;;/h1-3,7,11,14H,4-6,8-10,12-13H2,(H3,22,23)(H,28,29);2*1H