3-(4-cyanophenyl)-3-(pyridin-2-ylmethylamino)-2-[(pyridin-2-ylmethylamino)methyl]propanoic acid

Systemtic Name: 3-(4-cyanophenyl)-3-(pyridin-2-ylmethylamino)-2-[(pyridin-2-ylmethylamino)methyl]propanoic acid Openeye Name: 3-(4-cyanophenyl)-3-(2-pyridylmethylamino)-2-[(2-pyridylmethylamino)methyl]propanoic acid CAS Name: 3-(4-cyanophenyl)-3-(2-pyridinylmethylamino)-2-[(2-pyridinylmethylamino)methyl]propanoic acid IUPAC Name: 3-(4-cyanophenyl)-3-(pyridin-2-ylmethylamino)-2-[(pyridin-2-ylmethylamino)methyl]propanoic acid Traditional Name: 3-(4-cyanophenyl)-3-(2-pyridylmethylamino)-2-[(2-pyridylmethylamino)methyl]propionic acid Formula: C23H23N5O2 MolecularWeight: 401.46102

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=NC(=C1)CNCC(C(C2=CC=C(C=C2)C#N)NCC3=CC=CC=N3)C(=O)O

Isomeric SMILES

C1=CC=NC(=C1)CNCC(C(C2=CC=C(C=C2)C#N)NCC3=CC=CC=N3)C(=O)O

InChI

InChI=1S/C23H23N5O2/c24-13-17-7-9-18(10-8-17)22(28-15-20-6-2-4-12-27-20)21(23(29)30)16-25-14-19-5-1-3-11-26-19/h1-12,21-22,25,28H,14-16H2,(H,29,30)