3-hydroxy-2-(2-methoxyethyl)-7-(4-methylperoxysulfanylphenoxy)-N-(5-methyl-2-pyridinyl)isoindole-5-carboxamide

C25H25N3O6S — CID 90721975

IUPAC3-hydroxy-2-(2-methoxyethyl)-7-(4-methylperoxysulfanylphenoxy)-N-(5-methyl-2-pyridinyl)isoindole-5-carboxamide
SMILESCOCCn1cc2c(Oc3ccc(SOOC)cc3)cc(C(=O)Nc3ccc(C)cn3)cc2c1O
InChIInChI=1S/C25H25N3O6S/c1-16-4-9-23(26-14-16)27-24(29)17-12-20-21(15-28(25(20)30)10-11-31-2)22(13-17)33-18-5-7-19(8-6-18)35-34-32-3/h4-9,12-15,30H,10-11H2,1-3H3,(H,26,27,29)
InChIKeyATQFDZMCGMEPRI-UHFFFAOYSA-N
MW495.56 g/mol
LogP5.33
Rot. Bonds10

About 3-hydroxy-2-(2-methoxyethyl)-7-(4-methylperoxysulfanylphenoxy)-N-(5-methyl-2-pyridinyl)isoindole-5-carboxamide

3-hydroxy-2-(2-methoxyethyl)-7-(4-methylperoxysulfanylphenoxy)-N-(5-methyl-2-pyridinyl)isoindole-5-carboxamide (PubChem CID 90721975) has the molecular formula C25H25N3O6S and a molecular weight of 495.56 g/mol. Its IUPAC name is 3-hydroxy-2-(2-methoxyethyl)-7-(4-methylperoxysulfanylphenoxy)-N-(5-methyl-2-pyridinyl)isoindole-5-carboxamide.

Molecular Properties

Compound Name3-hydroxy-2-(2-methoxyethyl)-7-(4-methylperoxysulfanylphenoxy)-N-(5-methyl-2-pyridinyl)isoindole-5-carboxamide
PubChem CID90721975
Molecular FormulaC25H25N3O6S
Molecular Weight495.56 g/mol
Exact Mass495.15
IUPAC Name3-hydroxy-2-(2-methoxyethyl)-7-(4-methylperoxysulfanylphenoxy)-N-(5-methyl-2-pyridinyl)isoindole-5-carboxamide
SMILESCOCCn1cc2c(Oc3ccc(SOOC)cc3)cc(C(=O)Nc3ccc(C)cn3)cc2c1O
InChIInChI=1S/C25H25N3O6S/c1-16-4-9-23(26-14-16)27-24(29)17-12-20-21(15-28(25(20)30)10-11-31-2)22(13-17)33-18-5-7-19(8-6-18)35-34-32-3/h4-9,12-15,30H,10-11H2,1-3H3,(H,26,27,29)
InChIKeyATQFDZMCGMEPRI-UHFFFAOYSA-N
XLogP5.33
TPSA104.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.56
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2-methylimidazol-1-yl)methyl]-4-(4-methylperoxysulfanylphenoxy)-N-(5-methyl-2-pyridinyl)-1-benzofuran-6-carboxamide
CID 59559845
2-methyl-7-(4-methylperoxysulfanylphenoxy)-N-(5-methyl-2-pyridinyl)-1,3-benzoxazole-5-carboxamide
CID 59560206
2-methyl-7-(4-methylphenoxy)-N-(5-methyl-2-pyridinyl)-3-oxo-1H-isoindole-5-carboxamide
CID 58146158
2-methyl-4-(4-methylphenoxy)-N-(5-methyl-2-pyridinyl)-1-benzofuran-6-carboxamide;sulfur dioxide
CID 157263368
4-(4-methylperoxysulfanylphenoxy)-N-(1-methylpyrazol-3-yl)-1-benzofuran-6-carboxamide
CID 59560300
N-(5-ethyl-2-pyridinyl)-2-methyl-4-(4-methylphenoxy)-1-benzofuran-6-carboxamide
CID 58146262
7-(4-methylperoxysulfanylphenoxy)-N-(1-methylpyrazol-3-yl)-1-benzothiophene-5-carboxamide
CID 59560410
3,4-dimethoxy-N-(5-methyl-2-pyridinyl)benzamide;hydrochloride
CID 163326261
2-ethyl-N-(5-methyl-2-pyridinyl)-4-(4-methylsulfonylphenoxy)-1-benzofuran-6-carboxamide
CID 59559979
3-chloro-4,5-dimethoxy-N-(5-methyl-2-pyridinyl)benzamide
CID 17395012
N-(5-fluoro-2-pyridinyl)-2-methyl-4-(4-methylphenoxy)-1-benzofuran-6-carboxamide;sulfur dioxide
CID 162197358
3-methoxy-N-(5-methyl-2-pyridinyl)propanamide
CID 127118084

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(2-methoxyethyl)-7-(4-methylperoxysulfanylphenoxy)-N-(5-methyl-2-pyridinyl)isoindole-5-carboxamide?
The IUPAC name of 3-hydroxy-2-(2-methoxyethyl)-7-(4-methylperoxysulfanylphenoxy)-N-(5-methyl-2-pyridinyl)isoindole-5-carboxamide (CID 90721975) is 3-hydroxy-2-(2-methoxyethyl)-7-(4-methylperoxysulfanylphenoxy)-N-(5-methyl-2-pyridinyl)isoindole-5-carboxamide.
What is the SMILES notation for 3-hydroxy-2-(2-methoxyethyl)-7-(4-methylperoxysulfanylphenoxy)-N-(5-methyl-2-pyridinyl)isoindole-5-carboxamide?
The canonical SMILES for 3-hydroxy-2-(2-methoxyethyl)-7-(4-methylperoxysulfanylphenoxy)-N-(5-methyl-2-pyridinyl)isoindole-5-carboxamide is COCCn1cc2c(Oc3ccc(SOOC)cc3)cc(C(=O)Nc3ccc(C)cn3)cc2c1O.
What is the InChIKey of 3-hydroxy-2-(2-methoxyethyl)-7-(4-methylperoxysulfanylphenoxy)-N-(5-methyl-2-pyridinyl)isoindole-5-carboxamide?
The InChIKey is ATQFDZMCGMEPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O6S/c1-16-4-9-23(26-14-16)27-24(29)17-12-20-21(15-28(25(20)30)10-11-31-2)22(13-17)33-18-5-7-19(8-6-18)35-34-32-3/h4-9,12-15,30H,10-11H2,1-3H3,(H,26,27,29).
What are the key properties of 3-hydroxy-2-(2-methoxyethyl)-7-(4-methylperoxysulfanylphenoxy)-N-(5-methyl-2-pyridinyl)isoindole-5-carboxamide?
3-hydroxy-2-(2-methoxyethyl)-7-(4-methylperoxysulfanylphenoxy)-N-(5-methyl-2-pyridinyl)isoindole-5-carboxamide has a molecular weight of 495.56 g/mol, XLogP of 5.33, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(2-methoxyethyl)-7-(4-methylperoxysulfanylphenoxy)-N-(5-methyl-2-pyridinyl)isoindole-5-carboxamide is sourced from PubChem (CID 90721975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).