4-[[[3-(3-pyridin-3-ylprop-1-ynyl)pyridin-4-yl]carbonylamino]methyl]benzoic acid

Systemtic Name: 4-[[[3-(3-pyridin-3-ylprop-1-ynyl)pyridin-4-yl]carbonylamino]methyl]benzoic acid Openeye Name: 4-[[[3-[3-(3-pyridyl)prop-1-ynyl]pyridine-4-carbonyl]amino]methyl]benzoic acid CAS Name: 4-[[[oxo-[3-[3-(3-pyridinyl)prop-1-ynyl]-4-pyridinyl]methyl]amino]methyl]benzoic acid IUPAC Name: 4-[[[3-(3-pyridin-3-ylprop-1-ynyl)pyridine-4-carbonyl]amino]methyl]benzoic acid Traditional Name: 4-[[[3-[3-(3-pyridyl)prop-1-ynyl]isonicotinoyl]amino]methyl]benzoic acid Formula: C22H17N3O3 MolecularWeight: 371.38868

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CN=C1)CC#CC2=C(C=CN=C2)C(=O)NCC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

C1=CC(=CN=C1)CC#CC2=C(C=CN=C2)C(=O)NCC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C22H17N3O3/c26-21(25-14-17-6-8-18(9-7-17)22(27)28)20-10-12-24-15-19(20)5-1-3-16-4-2-11-23-13-16/h2,4,6-13,15H,3,14H2,(H,25,26)(H,27,28)