4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-[2-(1H-imidazol-5-yl)ethanoyl]piperidine-4-carboxylic acid

Systemtic Name: 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-[2-(1H-imidazol-5-yl)ethanoyl]piperidine-4-carboxylic acid Openeye Name: 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-[2-(1H-imidazol-5-yl)acetyl]piperidine-4-carboxylic acid CAS Name: 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-[2-(1H-imidazol-5-yl)-1-oxoethyl]-4-piperidinecarboxylic acid IUPAC Name: 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-[2-(1H-imidazol-5-yl)acetyl]piperidine-4-carboxylic acid Traditional Name: 4-[(2-amidino-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-[2-(1H-imidazol-5-yl)acetyl]isonipecotic acid Formula: C22H28N6O4 MolecularWeight: 440.49552

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC2=C1C=CC(=C2)OCC3(CCN(CC3)C(=O)CC4=CN=CN4)C(=O)O)C(=N)N

Isomeric SMILES

C1CN(CC2=C1C=CC(=C2)OCC3(CCN(CC3)C(=O)CC4=CN=CN4)C(=O)O)C(=N)N

InChI

InChI=1S/C22H28N6O4/c23-21(24)28-6-3-15-1-2-18(9-16(15)12-28)32-13-22(20(30)31)4-7-27(8-5-22)19(29)10-17-11-25-14-26-17/h1-2,9,11,14H,3-8,10,12-13H2,(H3,23,24)(H,25,26)(H,30,31)