2-[[8-chloro-1-[2,6-dichloro-4-(2-hydroxy-2-methylpropoxy)phenyl]-2-methyl-4-oxo-1,6-naphthyridin-5-yl]oxy]-N-methylacetamide

C22H22Cl3N3O5 — CID 168824657

IUPAC2-[[8-chloro-1-[2,6-dichloro-4-(2-hydroxy-2-methylpropoxy)phenyl]-2-methyl-4-oxo-1,6-naphthyridin-5-yl]oxy]-N-methylacetamide
SMILESCNC(=O)COc1ncc(Cl)c2c1c(=O)cc(C)n2-c1c(Cl)cc(OCC(C)(C)O)cc1Cl
InChIInChI=1S/C22H22Cl3N3O5/c1-11-5-16(29)18-20(15(25)8-27-21(18)32-9-17(30)26-4)28(11)19-13(23)6-12(7-14(19)24)33-10-22(2,3)31/h5-8,31H,9-10H2,1-4H3,(H,26,30)
InChIKeyOZPJBNWEELNCDW-UHFFFAOYSA-N
MW514.79 g/mol
LogP3.93
Rot. Bonds7

About 2-[[8-chloro-1-[2,6-dichloro-4-(2-hydroxy-2-methylpropoxy)phenyl]-2-methyl-4-oxo-1,6-naphthyridin-5-yl]oxy]-N-methylacetamide

2-[[8-chloro-1-[2,6-dichloro-4-(2-hydroxy-2-methylpropoxy)phenyl]-2-methyl-4-oxo-1,6-naphthyridin-5-yl]oxy]-N-methylacetamide (PubChem CID 168824657) has the molecular formula C22H22Cl3N3O5 and a molecular weight of 514.79 g/mol. Its IUPAC name is 2-[[8-chloro-1-[2,6-dichloro-4-(2-hydroxy-2-methylpropoxy)phenyl]-2-methyl-4-oxo-1,6-naphthyridin-5-yl]oxy]-N-methylacetamide.

Molecular Properties

Compound Name2-[[8-chloro-1-[2,6-dichloro-4-(2-hydroxy-2-methylpropoxy)phenyl]-2-methyl-4-oxo-1,6-naphthyridin-5-yl]oxy]-N-methylacetamide
PubChem CID168824657
Molecular FormulaC22H22Cl3N3O5
Molecular Weight514.79 g/mol
Exact Mass513.06
IUPAC Name2-[[8-chloro-1-[2,6-dichloro-4-(2-hydroxy-2-methylpropoxy)phenyl]-2-methyl-4-oxo-1,6-naphthyridin-5-yl]oxy]-N-methylacetamide
SMILESCNC(=O)COc1ncc(Cl)c2c1c(=O)cc(C)n2-c1c(Cl)cc(OCC(C)(C)O)cc1Cl
InChIInChI=1S/C22H22Cl3N3O5/c1-11-5-16(29)18-20(15(25)8-27-21(18)32-9-17(30)26-4)28(11)19-13(23)6-12(7-14(19)24)33-10-22(2,3)31/h5-8,31H,9-10H2,1-4H3,(H,26,30)
InChIKeyOZPJBNWEELNCDW-UHFFFAOYSA-N
XLogP3.93
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.79
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[[8-chloro-1-[2,6-dichloro-4-(2-hydroxyethoxy)phenyl]-2-methyl-4-oxo-1,6-naphthyridin-5-yl]oxy]-2-hydroxyethyl]acetamide
CID 172523269
8-chloro-1-(2,6-dichlorophenyl)-5-(2-hydroxybut-3-en-2-yl)-2-methyl-1,6-naphthyridin-4-one
CID 134453232
2-(3,5-dichlorophenoxy)-N-methylacetamide
CID 7848470
8-chloro-1-(2,6-dichloro-4-fluorophenyl)-2-methyl-5-(3-methylsulfonylpropyl)-1,6-naphthyridin-4-one
CID 168824693
N-methyl-2-(3-methylphenoxy)acetamide
CID 15943355
2-[3-(2-amino-5-chloro-4-pyridinyl)phenoxy]-N-methylacetamide;propane
CID 171659471
3-chloro-4-[2-(methylamino)-2-oxoethoxy]benzoic acid
CID 60693388
5-(2-hydroxy-2-methylpropoxy)pyridine-3-carboxylic acid
CID 63851857
2-[4-[[(5-chloro-3-fluoro-2-pyridinyl)amino]methyl]phenoxy]-N-methylacetamide
CID 86778558
1-(3,5-dimethoxyphenoxy)-2-methylpropan-2-ol
CID 60878602
2-[2-chloro-5-(2-chloroacetyl)-4-fluorophenoxy]-N-methylacetamide
CID 22359307
2-[4-(6,7-dichloro-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-N-methylacetamide
CID 140829753

Frequently Asked Questions

What is the IUPAC name of 2-[[8-chloro-1-[2,6-dichloro-4-(2-hydroxy-2-methylpropoxy)phenyl]-2-methyl-4-oxo-1,6-naphthyridin-5-yl]oxy]-N-methylacetamide?
The IUPAC name of 2-[[8-chloro-1-[2,6-dichloro-4-(2-hydroxy-2-methylpropoxy)phenyl]-2-methyl-4-oxo-1,6-naphthyridin-5-yl]oxy]-N-methylacetamide (CID 168824657) is 2-[[8-chloro-1-[2,6-dichloro-4-(2-hydroxy-2-methylpropoxy)phenyl]-2-methyl-4-oxo-1,6-naphthyridin-5-yl]oxy]-N-methylacetamide.
What is the SMILES notation for 2-[[8-chloro-1-[2,6-dichloro-4-(2-hydroxy-2-methylpropoxy)phenyl]-2-methyl-4-oxo-1,6-naphthyridin-5-yl]oxy]-N-methylacetamide?
The canonical SMILES for 2-[[8-chloro-1-[2,6-dichloro-4-(2-hydroxy-2-methylpropoxy)phenyl]-2-methyl-4-oxo-1,6-naphthyridin-5-yl]oxy]-N-methylacetamide is CNC(=O)COc1ncc(Cl)c2c1c(=O)cc(C)n2-c1c(Cl)cc(OCC(C)(C)O)cc1Cl.
What is the InChIKey of 2-[[8-chloro-1-[2,6-dichloro-4-(2-hydroxy-2-methylpropoxy)phenyl]-2-methyl-4-oxo-1,6-naphthyridin-5-yl]oxy]-N-methylacetamide?
The InChIKey is OZPJBNWEELNCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl3N3O5/c1-11-5-16(29)18-20(15(25)8-27-21(18)32-9-17(30)26-4)28(11)19-13(23)6-12(7-14(19)24)33-10-22(2,3)31/h5-8,31H,9-10H2,1-4H3,(H,26,30).
What are the key properties of 2-[[8-chloro-1-[2,6-dichloro-4-(2-hydroxy-2-methylpropoxy)phenyl]-2-methyl-4-oxo-1,6-naphthyridin-5-yl]oxy]-N-methylacetamide?
2-[[8-chloro-1-[2,6-dichloro-4-(2-hydroxy-2-methylpropoxy)phenyl]-2-methyl-4-oxo-1,6-naphthyridin-5-yl]oxy]-N-methylacetamide has a molecular weight of 514.79 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-chloro-1-[2,6-dichloro-4-(2-hydroxy-2-methylpropoxy)phenyl]-2-methyl-4-oxo-1,6-naphthyridin-5-yl]oxy]-N-methylacetamide is sourced from PubChem (CID 168824657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).