3-[6-(2,5-dihydropyrrole-1-carbonyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C18H17N3O4 — CID 146150009

IUPAC3-[6-(2,5-dihydropyrrole-1-carbonyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(C(=O)N4CC=CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C18H17N3O4/c22-15-6-5-14(16(23)19-15)21-10-12-9-11(3-4-13(12)18(21)25)17(24)20-7-1-2-8-20/h1-4,9,14H,5-8,10H2,(H,19,22,23)
InChIKeyVNQPJMPQIBLPLE-UHFFFAOYSA-N
MW339.35 g/mol
LogP0.46
Rot. Bonds2

About 3-[6-(2,5-dihydropyrrole-1-carbonyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-(2,5-dihydropyrrole-1-carbonyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 146150009) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is 3-[6-(2,5-dihydropyrrole-1-carbonyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-(2,5-dihydropyrrole-1-carbonyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID146150009
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name3-[6-(2,5-dihydropyrrole-1-carbonyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(C(=O)N4CC=CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C18H17N3O4/c22-15-6-5-14(16(23)19-15)21-10-12-9-11(3-4-13(12)18(21)25)17(24)20-7-1-2-8-20/h1-4,9,14H,5-8,10H2,(H,19,22,23)
InChIKeyVNQPJMPQIBLPLE-UHFFFAOYSA-N
XLogP0.46
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[6-(2-methylpropanoyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177251287
3-[6-[4-[bis(4-hydroxyphenyl)methyl]piperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171829177
3-[6-[(2R,6S)-2,6-dimethylpiperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
CID 166410922
3-[6-(4-chlorobenzoyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177251278
3-[6-(3-benzhydrylimidazolidine-1-carbonyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171829213
3-(6-hydroxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 71517902
2-(2,6-dioxopiperidin-3-yl)-N-(3-methylbutan-2-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 155338775
3-(6-(114C)methylidyneazaniumyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 156628917
3-(6-isocyano-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 140797643
N-[(S)-cyclodecyl(cyclononyl)methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 167231206
ethyl 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]benzoate
CID 177251306
4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]butanoic acid
CID 166425977

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2,5-dihydropyrrole-1-carbonyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-(2,5-dihydropyrrole-1-carbonyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 146150009) is 3-[6-(2,5-dihydropyrrole-1-carbonyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-(2,5-dihydropyrrole-1-carbonyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-(2,5-dihydropyrrole-1-carbonyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(C(=O)N4CC=CC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-(2,5-dihydropyrrole-1-carbonyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is VNQPJMPQIBLPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c22-15-6-5-14(16(23)19-15)21-10-12-9-11(3-4-13(12)18(21)25)17(24)20-7-1-2-8-20/h1-4,9,14H,5-8,10H2,(H,19,22,23).
What are the key properties of 3-[6-(2,5-dihydropyrrole-1-carbonyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-(2,5-dihydropyrrole-1-carbonyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 339.35 g/mol, XLogP of 0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2,5-dihydropyrrole-1-carbonyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 146150009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).