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

Systemtic Name: 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-pyrimidin-4-yl-piperidine-4-carboxylic acid; methanesulfonic acid Openeye Name: 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-pyrimidin-4-yl-piperidine-4-carboxylic acid; methanesulfonic acid CAS Name: 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(4-pyrimidinyl)-4-piperidinecarboxylic acid; methanesulfonic acid IUPAC Name: 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-pyrimidin-4-ylpiperidine-4-carboxylic acid; methanesulfonic acid Traditional Name: 4-[(2-amidino-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(4-pyrimidyl)isonipecotic acid; mesylic acid Formula: C22H30N6O6S MolecularWeight: 506.5752

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H26N6O3.CH4O3S/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;1-5(2,3)4/h1-3,7,11,14H,4-6,8-10,12-13H2,(H3,22,23)(H,28,29);1H3,(H,2,3,4)