3-(4-carbamimidoylphenyl)-1-(2-cyclohexylpropanoyl)-2,4-dihydro-1H-isoquinoline-3-carboxylic acid

Systemtic Name: 3-(4-carbamimidoylphenyl)-1-(2-cyclohexylpropanoyl)-2,4-dihydro-1H-isoquinoline-3-carboxylic acid Openeye Name: 3-(4-carbamimidoylphenyl)-1-(2-cyclohexylpropanoyl)-2,4-dihydro-1H-isoquinoline-3-carboxylic acid CAS Name: 3-(4-carbamimidoylphenyl)-1-(2-cyclohexyl-1-oxopropyl)-2,4-dihydro-1H-isoquinoline-3-carboxylic acid IUPAC Name: 3-(4-carbamimidoylphenyl)-1-(2-cyclohexylpropanoyl)-2,4-dihydro-1H-isoquinoline-3-carboxylic acid Traditional Name: 3-(4-amidinophenyl)-1-(2-cyclohexylpropanoyl)-2,4-dihydro-1H-isoquinoline-3-carboxylic acid Formula: C26H31N3O3 MolecularWeight: 433.54264

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1CCCCC1)C(=O)C2C3=CC=CC=C3CC(N2)(C4=CC=C(C=C4)C(=N)N)C(=O)O

Isomeric SMILES

CC(C1CCCCC1)C(=O)C2C3=CC=CC=C3CC(N2)(C4=CC=C(C=C4)C(=N)N)C(=O)O

InChI

InChI=1S/C26H31N3O3/c1-16(17-7-3-2-4-8-17)23(30)22-21-10-6-5-9-19(21)15-26(29-22,25(31)32)20-13-11-18(12-14-20)24(27)28/h5-6,9-14,16-17,22,29H,2-4,7-8,15H2,1H3,(H3,27,28)(H,31,32)