2-[3-[(5-bromanylpyridin-3-yl)carbonyl-phenyl-amino]propanoylamino]ethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate

Systemtic Name: 2-[3-[(5-bromanylpyridin-3-yl)carbonyl-phenyl-amino]propanoylamino]ethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate Openeye Name: 2-[3-(N-(5-bromopyridine-3-carbonyl)anilino)propanoylamino]ethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate CAS Name: 3,4-dihydro-1H-isoquinoline-2-carboxylic acid 2-[[3-(N-[(5-bromo-3-pyridinyl)-oxomethyl]anilino)-1-oxopropyl]amino]ethyl ester IUPAC Name: 2-[3-(N-(5-bromopyridine-3-carbonyl)anilino)propanoylamino]ethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate Traditional Name: 3,4-dihydro-1H-isoquinoline-2-carboxylic acid 2-[3-(N-(5-bromonicotinoyl)anilino)propanoylamino]ethyl ester Formula: C27H27BrN4O4 MolecularWeight: 551.43168

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC2=CC=CC=C21)C(=O)OCCNC(=O)CCN(C3=CC=CC=C3)C(=O)C4=CC(=CN=C4)Br

Isomeric SMILES

C1CN(CC2=CC=CC=C21)C(=O)OCCNC(=O)CCN(C3=CC=CC=C3)C(=O)C4=CC(=CN=C4)Br

InChI

InChI=1S/C27H27BrN4O4/c28-23-16-22(17-29-18-23)26(34)32(24-8-2-1-3-9-24)14-11-25(33)30-12-15-36-27(35)31-13-10-20-6-4-5-7-21(20)19-31/h1-9,16-18H,10-15,19H2,(H,30,33)