4-[[4-methoxy-3-(5-pyrrolidin-1-ylpyridazin-3-yl)phenyl]methyl]-1,4-diazepan-4-ium-2-one

Systemtic Name: 4-[[4-methoxy-3-(5-pyrrolidin-1-ylpyridazin-3-yl)phenyl]methyl]-1,4-diazepan-4-ium-2-one Openeye Name: 4-[[4-methoxy-3-(5-pyrrolidin-1-ylpyridazin-3-yl)phenyl]methyl]-1,4-diazepan-4-ium-2-one CAS Name: 4-[[4-methoxy-3-[5-(1-pyrrolidinyl)-3-pyridazinyl]phenyl]methyl]-1,4-diazepan-4-ium-2-one IUPAC Name: 4-[[4-methoxy-3-(5-pyrrolidin-1-ylpyridazin-3-yl)phenyl]methyl]-1,4-diazepan-4-ium-2-one Traditional Name: 4-[4-methoxy-3-(5-pyrrolidinopyridazin-3-yl)benzyl]-1,4-diazepan-4-ium-2-one Formula: C21H28N5O2+ MolecularWeight: 382.47932

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C[NH+]2CCCNC(=O)C2)C3=NN=CC(=C3)N4CCCC4

Isomeric SMILES

COC1=C(C=C(C=C1)C[NH+]2CCCNC(=O)C2)C3=NN=CC(=C3)N4CCCC4

InChI

InChI=1S/C21H27N5O2/c1-28-20-6-5-16(14-25-8-4-7-22-21(27)15-25)11-18(20)19-12-17(13-23-24-19)26-9-2-3-10-26/h5-6,11-13H,2-4,7-10,14-15H2,1H3,(H,22,27)/p+1