5-[4-(2-hydroxy-4,5-dimethylphenyl)-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

C26H28N2O4 — CID 158701068

IUPAC5-[4-(2-hydroxy-4,5-dimethylphenyl)-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3cc(CCC(=O)Cc4cc(C)c(C)cc4O)ccc3C2=O)C(=O)N1
InChIInChI=1S/C26H28N2O4/c1-15-10-19(24(30)11-16(15)2)13-21(29)7-5-18-6-8-22-20(12-18)14-28(26(22)32)23-9-4-17(3)27-25(23)31/h6,8,10-12,23,30H,3-5,7,9,13-14H2,1-2H3,(H,27,31)
InChIKeyIHNZPCJQYTWBKJ-UHFFFAOYSA-N
MW432.52 g/mol
LogP3.50
Rot. Bonds6

About 5-[4-(2-hydroxy-4,5-dimethylphenyl)-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

5-[4-(2-hydroxy-4,5-dimethylphenyl)-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (PubChem CID 158701068) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is 5-[4-(2-hydroxy-4,5-dimethylphenyl)-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[4-(2-hydroxy-4,5-dimethylphenyl)-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
PubChem CID158701068
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name5-[4-(2-hydroxy-4,5-dimethylphenyl)-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3cc(CCC(=O)Cc4cc(C)c(C)cc4O)ccc3C2=O)C(=O)N1
InChIInChI=1S/C26H28N2O4/c1-15-10-19(24(30)11-16(15)2)13-21(29)7-5-18-6-8-22-20(12-18)14-28(26(22)32)23-9-4-17(3)27-25(23)31/h6,8,10-12,23,30H,3-5,7,9,13-14H2,1-2H3,(H,27,31)
InChIKeyIHNZPCJQYTWBKJ-UHFFFAOYSA-N
XLogP3.50
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-(4-methylphenyl)-3-oxobutyl]-3H-isoindol-1-one
CID 157340560
4-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-oxobutyl]cyclohexane-1-carboxamide
CID 158644809
5-acetyl-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 165102713
3-[6-[4-[4-methyl-3-(morpholin-4-ylmethyl)phenyl]-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 159828659
5-(6-amino-5-fluoro-5-methylhexyl)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 174200992
2-(4-tert-butylphenyl)-2,2-difluoro-N-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide
CID 118653799
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[3-(morpholin-4-ylmethyl)phenyl]-3-oxopropyl]-3H-isoindol-1-one
CID 148524226
2-(6-methylidene-2-oxopiperidin-3-yl)-5-(3-oxo-4-phenylbutyl)isoindole-1,3-dione
CID 157230699
3-[3-oxo-6-(3-oxo-4-piperidin-4-ylbutyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 157417457
5-(2-methoxyethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 156729357
6-ethyl-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 167146482
5-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;tris(5-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one);bis(5-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one)
CID 158132048

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-hydroxy-4,5-dimethylphenyl)-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The IUPAC name of 5-[4-(2-hydroxy-4,5-dimethylphenyl)-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (CID 158701068) is 5-[4-(2-hydroxy-4,5-dimethylphenyl)-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for 5-[4-(2-hydroxy-4,5-dimethylphenyl)-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The canonical SMILES for 5-[4-(2-hydroxy-4,5-dimethylphenyl)-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is C=C1CCC(N2Cc3cc(CCC(=O)Cc4cc(C)c(C)cc4O)ccc3C2=O)C(=O)N1.
What is the InChIKey of 5-[4-(2-hydroxy-4,5-dimethylphenyl)-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The InChIKey is IHNZPCJQYTWBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-15-10-19(24(30)11-16(15)2)13-21(29)7-5-18-6-8-22-20(12-18)14-28(26(22)32)23-9-4-17(3)27-25(23)31/h6,8,10-12,23,30H,3-5,7,9,13-14H2,1-2H3,(H,27,31).
What are the key properties of 5-[4-(2-hydroxy-4,5-dimethylphenyl)-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
5-[4-(2-hydroxy-4,5-dimethylphenyl)-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one has a molecular weight of 432.52 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-hydroxy-4,5-dimethylphenyl)-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 158701068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).