2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl azetidine-1-carboxylate

C19H17N3O5 — CID 171772382

IUPAC2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl azetidine-1-carboxylate
SMILESO=C1CCC(N2Cc3cc(C#COC(=O)N4CCC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C19H17N3O5/c23-16-5-4-15(17(24)20-16)22-11-13-10-12(2-3-14(13)18(22)25)6-9-27-19(26)21-7-1-8-21/h2-3,10,15H,1,4-5,7-8,11H2,(H,20,23,24)
InChIKeyIGWYTXUBJFMVNA-UHFFFAOYSA-N
MW367.36 g/mol
LogP0.60
Rot. Bonds1

About 2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl azetidine-1-carboxylate

2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl azetidine-1-carboxylate (PubChem CID 171772382) has the molecular formula C19H17N3O5 and a molecular weight of 367.36 g/mol. Its IUPAC name is 2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl azetidine-1-carboxylate.

Molecular Properties

Compound Name2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl azetidine-1-carboxylate
PubChem CID171772382
Molecular FormulaC19H17N3O5
Molecular Weight367.36 g/mol
Exact Mass367.12
IUPAC Name2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl azetidine-1-carboxylate
SMILESO=C1CCC(N2Cc3cc(C#COC(=O)N4CCC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C19H17N3O5/c23-16-5-4-15(17(24)20-16)22-11-13-10-12(2-3-14(13)18(22)25)6-9-27-19(26)21-7-1-8-21/h2-3,10,15H,1,4-5,7-8,11H2,(H,20,23,24)
InChIKeyIGWYTXUBJFMVNA-UHFFFAOYSA-N
XLogP0.60
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl azetidine-1-carboxylate with MolForge

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Related Compounds

3-[6-(3-bromoprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 134489375
3-[6-[3-[1-(cyclohexanecarbonyl)piperidin-4-yl]oxyprop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177052347
3-[3-oxo-6-(2-oxo-2-piperidin-1-ylethyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176616040
tert-butyl 2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl]piperidin-1-yl]acetate
CID 171508905
3-(6-hydroxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 71517902
3-[3-oxo-6-(3-piperazin-1-ylprop-1-ynyl)-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
CID 171508952
[(1R,2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl] carbamate
CID 175127633
3-(3-oxo-6-pyrrolidin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 166947626
3-[6-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165369374
3-[6-(2-hydroxycyclopentyl)oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146296642
2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]prop-2-ynoxy]ethoxy]ethoxy]ethylcarbamic acid
CID 170309836
3-[5-(3,3-dihydroxyprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166855452

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl azetidine-1-carboxylate?
The IUPAC name of 2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl azetidine-1-carboxylate (CID 171772382) is 2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl azetidine-1-carboxylate.
What is the SMILES notation for 2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl azetidine-1-carboxylate?
The canonical SMILES for 2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl azetidine-1-carboxylate is O=C1CCC(N2Cc3cc(C#COC(=O)N4CCC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl azetidine-1-carboxylate?
The InChIKey is IGWYTXUBJFMVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5/c23-16-5-4-15(17(24)20-16)22-11-13-10-12(2-3-14(13)18(22)25)6-9-27-19(26)21-7-1-8-21/h2-3,10,15H,1,4-5,7-8,11H2,(H,20,23,24).
What are the key properties of 2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl azetidine-1-carboxylate?
2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl azetidine-1-carboxylate has a molecular weight of 367.36 g/mol, XLogP of 0.60, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl azetidine-1-carboxylate is sourced from PubChem (CID 171772382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).