2-[[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]methyl]indole-1-carboxylic acid

Systemtic Name: 2-[[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]methyl]indole-1-carboxylic acid Openeye Name: 2-[[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-piperidyl]methyl]indole-1-carboxylic acid CAS Name: 2-[[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-piperidinyl]methyl]-1-indolecarboxylic acid IUPAC Name: 2-[[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]methyl]indole-1-carboxylic acid Traditional Name: 2-[[2-[(2-amidino-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidino]methyl]indole-1-carboxylic acid Formula: C26H31N5O3 MolecularWeight: 461.55604

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C(C1)COC2=CC3=C(CCN(C3)C(=N)N)C=C2)CC4=CC5=CC=CC=C5N4C(=O)O

Isomeric SMILES

C1CCN(C(C1)COC2=CC3=C(CCN(C3)C(=N)N)C=C2)CC4=CC5=CC=CC=C5N4C(=O)O

InChI

InChI=1S/C26H31N5O3/c27-25(28)30-12-10-18-8-9-23(14-20(18)15-30)34-17-21-6-3-4-11-29(21)16-22-13-19-5-1-2-7-24(19)31(22)26(32)33/h1-2,5,7-9,13-14,21H,3-4,6,10-12,15-17H2,(H3,27,28)(H,32,33)