3-[3-(1,3-benzodioxol-5-yl)-3-(pyridin-3-ylamino)propanoyl]-1-methyl-2-oxidanyl-3H-quinolin-1-ium-4-one

Systemtic Name: 3-[3-(1,3-benzodioxol-5-yl)-3-(pyridin-3-ylamino)propanoyl]-1-methyl-2-oxidanyl-3H-quinolin-1-ium-4-one Openeye Name: 3-[3-(1,3-benzodioxol-5-yl)-3-(3-pyridylamino)propanoyl]-2-hydroxy-1-methyl-3H-quinolin-1-ium-4-one CAS Name: 3-[3-(1,3-benzodioxol-5-yl)-1-oxo-3-(3-pyridinylamino)propyl]-2-hydroxy-1-methyl-3H-quinolin-1-ium-4-one IUPAC Name: 3-[3-(1,3-benzodioxol-5-yl)-3-(pyridin-3-ylamino)propanoyl]-2-hydroxy-1-methyl-3H-quinolin-1-ium-4-one Traditional Name: 3-[3-(1,3-benzodioxol-5-yl)-3-(3-pyridylamino)propanoyl]-2-hydroxy-1-methyl-3H-quinolin-1-ium-4-one Formula: C25H22N3O5+ MolecularWeight: 444.45928

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=C(C(C(=O)C2=CC=CC=C21)C(=O)CC(C3=CC4=C(C=C3)OCO4)NC5=CN=CC=C5)O

Isomeric SMILES

C[N+]1=C(C(C(=O)C2=CC=CC=C21)C(=O)CC(C3=CC4=C(C=C3)OCO4)NC5=CN=CC=C5)O

InChI

InChI=1S/C25H21N3O5/c1-28-19-7-3-2-6-17(19)24(30)23(25(28)31)20(29)12-18(27-16-5-4-10-26-13-16)15-8-9-21-22(11-15)33-14-32-21/h2-11,13,18,23,27H,12,14H2,1H3/p+1