3-[7-(3-deuterioprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C16H14N2O3 — CID 175758337

IUPAC3-[7-(3-deuterioprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILES[2H]CC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C16H14N2O3/c1-2-4-10-5-3-6-11-12(10)9-18(16(11)21)13-7-8-14(19)17-15(13)20/h3,5-6,13H,7-9H2,1H3,(H,17,19,20)/i1D
InChIKeyUWJDUEOZRZMUTF-MICDWDOJSA-N
MW283.31 g/mol
LogP0.82
Rot. Bonds1

About 3-[7-(3-deuterioprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-(3-deuterioprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 175758337) has the molecular formula C16H14N2O3 and a molecular weight of 283.31 g/mol. Its IUPAC name is 3-[7-(3-deuterioprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-(3-deuterioprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID175758337
Molecular FormulaC16H14N2O3
Molecular Weight283.31 g/mol
Exact Mass283.11
IUPAC Name3-[7-(3-deuterioprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILES[2H]CC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C16H14N2O3/c1-2-4-10-5-3-6-11-12(10)9-18(16(11)21)13-7-8-14(19)17-15(13)20/h3,5-6,13H,7-9H2,1H3,(H,17,19,20)/i1D
InChIKeyUWJDUEOZRZMUTF-MICDWDOJSA-N
XLogP0.82
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[7-(3,3-dimethylbut-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162486102
3-[7-(3-aminoprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
CID 155292346
4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoic acid
CID 167273690
3-[7-(3,3-diethoxyprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 172845372
3-[7-[5-(methylamino)pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166594196
3-[7-(8-hydroxyoct-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165166589
3-[7-(11-hydroxyundec-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171835945
4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-N-methylpiperidine-1-sulfonamide
CID 167833547
(3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 12044976
3-[7-[4-(2-aminoethoxy)but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156882728
11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynoic acid
CID 155195041
3-[3-oxo-7-(5-piperazin-1-ylpent-1-ynyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175977009

Frequently Asked Questions

What is the IUPAC name of 3-[7-(3-deuterioprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-(3-deuterioprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 175758337) is 3-[7-(3-deuterioprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-(3-deuterioprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-(3-deuterioprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is [2H]CC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 3-[7-(3-deuterioprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is UWJDUEOZRZMUTF-MICDWDOJSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-2-4-10-5-3-6-11-12(10)9-18(16(11)21)13-7-8-14(19)17-15(13)20/h3,5-6,13H,7-9H2,1H3,(H,17,19,20)/i1D.
What are the key properties of 3-[7-(3-deuterioprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-(3-deuterioprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 283.31 g/mol, XLogP of 0.82, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(3-deuterioprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 175758337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).