4-methylbenzenesulfonate; propan-2-yl 3-[7-(2-piperidin-4-yloxyethanoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate

Systemtic Name: 4-methylbenzenesulfonate; propan-2-yl 3-[7-(2-piperidin-4-yloxyethanoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate Openeye Name: isopropyl 3-[7-[[2-(4-piperidyloxy)acetyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]propanoate; 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonate; 3-[7-[[1-oxo-2-(4-piperidinyloxy)ethyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid propan-2-yl ester IUPAC Name: 4-methylbenzenesulfonate; propan-2-yl 3-[7-[(2-piperidin-4-yloxyacetyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]propanoate Traditional Name: 3-[7-[[2-(4-piperidyloxy)acetyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]propionic acid isopropyl ester tosylate Formula: C29H40N3O7S- MolecularWeight: 574.7088

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC(C)OC(=O)CCN1CCC2=C(C1)C=C(C=C2)NC(=O)COC3CCNCC3

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC(C)OC(=O)CCN1CCC2=C(C1)C=C(C=C2)NC(=O)COC3CCNCC3

InChI

InChI=1S/C22H33N3O4.C7H8O3S/c1-16(2)29-22(27)8-12-25-11-7-17-3-4-19(13-18(17)14-25)24-21(26)15-28-20-5-9-23-10-6-20;1-6-2-4-7(5-3-6)11(8,9)10/h3-4,13,16,20,23H,5-12,14-15H2,1-2H3,(H,24,26);2-5H,1H3,(H,8,9,10)/p-1