1-(6-azanylpyridin-3-yl)carbonyl-4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidine-4-carboxylic acid

Systemtic Name: 1-(6-azanylpyridin-3-yl)carbonyl-4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidine-4-carboxylic acid Openeye Name: 1-(6-aminopyridine-3-carbonyl)-4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidine-4-carboxylic acid CAS Name: 1-[(6-amino-3-pyridinyl)-oxomethyl]-4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-4-piperidinecarboxylic acid IUPAC Name: 1-(6-aminopyridine-3-carbonyl)-4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidine-4-carboxylic acid Traditional Name: 4-[(2-amidino-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(6-aminonicotinoyl)isonipecotic acid Formula: C23H28N6O4 MolecularWeight: 452.50622

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC2=C1C=CC(=C2)OCC3(CCN(CC3)C(=O)C4=CN=C(C=C4)N)C(=O)O)C(=N)N

Isomeric SMILES

C1CN(CC2=C1C=CC(=C2)OCC3(CCN(CC3)C(=O)C4=CN=C(C=C4)N)C(=O)O)C(=N)N

InChI

InChI=1S/C23H28N6O4/c24-19-4-2-16(12-27-19)20(30)28-9-6-23(7-10-28,21(31)32)14-33-18-3-1-15-5-8-29(22(25)26)13-17(15)11-18/h1-4,11-12H,5-10,13-14H2,(H2,24,27)(H3,25,26)(H,31,32)