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

Systemtic Name: 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(pyridin-3-ylcarbamoyl)piperidine-4-carboxylic acid Openeye Name: 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(3-pyridylcarbamoyl)piperidine-4-carboxylic acid CAS Name: 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-[oxo-(3-pyridinylamino)methyl]-4-piperidinecarboxylic acid IUPAC Name: 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(pyridin-3-ylcarbamoyl)piperidine-4-carboxylic acid Traditional Name: 4-[(2-amidino-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(3-pyridylcarbamoyl)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)NC4=CN=CC=C4)C(=O)O)C(=N)N

Isomeric SMILES

C1CN(CC2=C1C=CC(=C2)OCC3(CCN(CC3)C(=O)NC4=CN=CC=C4)C(=O)O)C(=N)N

InChI

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