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

C25H26N2O3 — CID 157340560

IUPAC2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-(4-methylphenyl)-3-oxobutyl]-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3cc(CCC(=O)Cc4ccc(C)cc4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C25H26N2O3/c1-16-3-6-19(7-4-16)14-21(28)10-8-18-9-11-22-20(13-18)15-27(25(22)30)23-12-5-17(2)26-24(23)29/h3-4,6-7,9,11,13,23H,2,5,8,10,12,14-15H2,1H3,(H,26,29)
InChIKeyHHTLDMRFLPWTFC-UHFFFAOYSA-N
MW402.49 g/mol
LogP3.49
Rot. Bonds6

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

2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-(4-methylphenyl)-3-oxobutyl]-3H-isoindol-1-one (PubChem CID 157340560) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-(4-methylphenyl)-3-oxobutyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-(4-methylphenyl)-3-oxobutyl]-3H-isoindol-1-one
PubChem CID157340560
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Name2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-(4-methylphenyl)-3-oxobutyl]-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3cc(CCC(=O)Cc4ccc(C)cc4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C25H26N2O3/c1-16-3-6-19(7-4-16)14-21(28)10-8-18-9-11-22-20(13-18)15-27(25(22)30)23-12-5-17(2)26-24(23)29/h3-4,6-7,9,11,13,23H,2,5,8,10,12,14-15H2,1H3,(H,26,29)
InChIKeyHHTLDMRFLPWTFC-UHFFFAOYSA-N
XLogP3.49
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[4-(2-hydroxy-4,5-dimethylphenyl)-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 158701068
4-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-oxobutyl]cyclohexane-1-carboxamide
CID 158644809
2-(6-methylidene-2-oxopiperidin-3-yl)-5-(3-oxo-4-phenylbutyl)isoindole-1,3-dione
CID 157230699
5-acetyl-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 165102713
4-[3-oxo-6-(3-oxo-4-phenylbutyl)-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 58079373
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
1-(6-methylidene-2-oxopiperidin-3-yl)-3-[3-[4-(4-methylphenyl)-3-oxobutyl]anilino]pyrrole-2,5-dione
CID 165021621
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[3-(morpholin-4-ylmethyl)phenyl]-3-oxopropyl]-3H-isoindol-1-one
CID 148524226
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

Frequently Asked Questions

What is the IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-(4-methylphenyl)-3-oxobutyl]-3H-isoindol-1-one?
The IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-(4-methylphenyl)-3-oxobutyl]-3H-isoindol-1-one (CID 157340560) is 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-(4-methylphenyl)-3-oxobutyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-(4-methylphenyl)-3-oxobutyl]-3H-isoindol-1-one?
The canonical SMILES for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-(4-methylphenyl)-3-oxobutyl]-3H-isoindol-1-one is C=C1CCC(N2Cc3cc(CCC(=O)Cc4ccc(C)cc4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-(4-methylphenyl)-3-oxobutyl]-3H-isoindol-1-one?
The InChIKey is HHTLDMRFLPWTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-16-3-6-19(7-4-16)14-21(28)10-8-18-9-11-22-20(13-18)15-27(25(22)30)23-12-5-17(2)26-24(23)29/h3-4,6-7,9,11,13,23H,2,5,8,10,12,14-15H2,1H3,(H,26,29).
What are the key properties of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-(4-methylphenyl)-3-oxobutyl]-3H-isoindol-1-one?
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-(4-methylphenyl)-3-oxobutyl]-3H-isoindol-1-one has a molecular weight of 402.49 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-(4-methylphenyl)-3-oxobutyl]-3H-isoindol-1-one is sourced from PubChem (CID 157340560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).