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

C16H14N2O5 — CID 166855452

IUPAC3-[5-(3,3-dihydroxyprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(C#CC(O)O)cc3C2=O)C(=O)N1
InChIInChI=1S/C16H14N2O5/c19-13-5-4-12(15(22)17-13)18-8-10-3-1-9(2-6-14(20)21)7-11(10)16(18)23/h1,3,7,12,14,20-21H,4-5,8H2,(H,17,19,22)
InChIKeyVZJFBYOJZVVLMY-UHFFFAOYSA-N
MW314.30 g/mol
LogP-0.89
Rot. Bonds1

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

3-[5-(3,3-dihydroxyprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166855452) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is 3-[5-(3,3-dihydroxyprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-(3,3-dihydroxyprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID166855452
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC Name3-[5-(3,3-dihydroxyprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(C#CC(O)O)cc3C2=O)C(=O)N1
InChIInChI=1S/C16H14N2O5/c19-13-5-4-12(15(22)17-13)18-8-10-3-1-9(2-6-14(20)21)7-11(10)16(18)23/h1,3,7,12,14,20-21H,4-5,8H2,(H,17,19,22)
InChIKeyVZJFBYOJZVVLMY-UHFFFAOYSA-N
XLogP-0.89
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 5-0.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[5-(3,3-dihydroxyprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

ethane;3-(5-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 155599247
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] hypoiodite
CID 146411045
3-[6-(3-bromoprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 134489375
3-[5-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 118647025
N,N'-bis[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]propanediamide
CID 166027073
3-(3-oxo-5-propyl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 163614917
(3R)-3-(3-oxo-5-propyl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 174302674
3-(6-hydroxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 71517902
2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]amino]propanoyl iodide
CID 156528080
methylazanium;3-(3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 155746155
N-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-2,2-dimethylpropanamide
CID 166410779
3-[3-oxo-6-(3-piperazin-1-ylprop-1-ynyl)-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
CID 171508952

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,3-dihydroxyprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-(3,3-dihydroxyprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166855452) is 3-[5-(3,3-dihydroxyprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-(3,3-dihydroxyprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-(3,3-dihydroxyprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3ccc(C#CC(O)O)cc3C2=O)C(=O)N1.
What is the InChIKey of 3-[5-(3,3-dihydroxyprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is VZJFBYOJZVVLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5/c19-13-5-4-12(15(22)17-13)18-8-10-3-1-9(2-6-14(20)21)7-11(10)16(18)23/h1,3,7,12,14,20-21H,4-5,8H2,(H,17,19,22).
What are the key properties of 3-[5-(3,3-dihydroxyprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-(3,3-dihydroxyprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 314.30 g/mol, XLogP of -0.89, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,3-dihydroxyprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166855452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).