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

Systemtic Name: 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-[2-(dimethylamino)ethanoyl]piperidine-4-carboxylic acid Openeye Name: 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-[2-(dimethylamino)acetyl]piperidine-4-carboxylic acid CAS Name: 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-[2-(dimethylamino)-1-oxoethyl]-4-piperidinecarboxylic acid IUPAC Name: 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-[2-(dimethylamino)acetyl]piperidine-4-carboxylic acid Traditional Name: 4-[(2-amidino-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-[2-(dimethylamino)acetyl]isonipecotic acid Formula: C21H31N5O4 MolecularWeight: 417.50194

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)CC(=O)N1CCC(CC1)(COC2=CC3=C(CCN(C3)C(=N)N)C=C2)C(=O)O

Isomeric SMILES

CN(C)CC(=O)N1CCC(CC1)(COC2=CC3=C(CCN(C3)C(=N)N)C=C2)C(=O)O

InChI

InChI=1S/C21H31N5O4/c1-24(2)13-18(27)25-9-6-21(7-10-25,19(28)29)14-30-17-4-3-15-5-8-26(20(22)23)12-16(15)11-17/h3-4,11H,5-10,12-14H2,1-2H3,(H3,22,23)(H,28,29)