1-[6-[2-(azetidin-3-yl)ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C18H17N3O3 — CID 175832865

IUPAC1-[6-[2-(azetidin-3-yl)ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1c2ccc(C#CC3CNC3)cc2CN1N1C(=O)CCCC1=O
InChIInChI=1S/C18H17N3O3/c22-16-2-1-3-17(23)21(16)20-11-14-8-12(4-5-13-9-19-10-13)6-7-15(14)18(20)24/h6-8,13,19H,1-3,9-11H2
InChIKeyYEOHXEWBLWOYQR-UHFFFAOYSA-N
MW323.35 g/mol
LogP0.67
Rot. Bonds1

About 1-[6-[2-(azetidin-3-yl)ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

1-[6-[2-(azetidin-3-yl)ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 175832865) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 1-[6-[2-(azetidin-3-yl)ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name1-[6-[2-(azetidin-3-yl)ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID175832865
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name1-[6-[2-(azetidin-3-yl)ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1c2ccc(C#CC3CNC3)cc2CN1N1C(=O)CCCC1=O
InChIInChI=1S/C18H17N3O3/c22-16-2-1-3-17(23)21(16)20-11-14-8-12(4-5-13-9-19-10-13)6-7-15(14)18(20)24/h6-8,13,19H,1-3,9-11H2
InChIKeyYEOHXEWBLWOYQR-UHFFFAOYSA-N
XLogP0.67
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[6-[2-(azetidin-3-yl)ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[6-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 159202967
5-[2-(azetidin-3-yl)ethynyl]-2,3-dihydroisoindol-1-one
CID 175981985
1-[6-[(3R,5R)-5-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175987440
1-[6-[1-(1-ethylpiperidin-2-yl)ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175769783
1-[6-[1-[(2S)-1-ethylpyrrolidin-2-yl]propoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175769730
1-[6-[(3R,5S)-1-ethyl-5-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175987475
3-[6-[2-(2-tert-butyl-1-piperidin-4-ylpiperidin-4-yl)ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175971441
1-[6-[(2S)-1-benzyl-2-methylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175911469
tert-butyl 2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl]piperidin-1-yl]acetate
CID 171508905
1-(5-amino-3-sulfanylidene-1H-isoindol-2-yl)piperidine-2,6-dione
CID 87649806
1-(7-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 131988610
5-[5-(2-cyclohexylethynyl)-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid
CID 59499593

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-(azetidin-3-yl)ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 1-[6-[2-(azetidin-3-yl)ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 175832865) is 1-[6-[2-(azetidin-3-yl)ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 1-[6-[2-(azetidin-3-yl)ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 1-[6-[2-(azetidin-3-yl)ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1c2ccc(C#CC3CNC3)cc2CN1N1C(=O)CCCC1=O.
What is the InChIKey of 1-[6-[2-(azetidin-3-yl)ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is YEOHXEWBLWOYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c22-16-2-1-3-17(23)21(16)20-11-14-8-12(4-5-13-9-19-10-13)6-7-15(14)18(20)24/h6-8,13,19H,1-3,9-11H2.
What are the key properties of 1-[6-[2-(azetidin-3-yl)ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
1-[6-[2-(azetidin-3-yl)ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 323.35 g/mol, XLogP of 0.67, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-(azetidin-3-yl)ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 175832865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).