3-[6-(3-hydroxyprop-1-ynyl)-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-2-yl]piperidine-2,6-dione

C16H18N2O4 — CID 163474346

IUPAC3-[6-(3-hydroxyprop-1-ynyl)-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2CC3=C(CCC(C#CCO)C3)C2=O)C(=O)N1
InChIInChI=1S/C16H18N2O4/c19-7-1-2-10-3-4-12-11(8-10)9-18(16(12)22)13-5-6-14(20)17-15(13)21/h10,13,19H,3-9H2,(H,17,20,21)
InChIKeyBZEJYWXQZVYYIT-UHFFFAOYSA-N
MW302.33 g/mol
LogP-0.27
Rot. Bonds1

About 3-[6-(3-hydroxyprop-1-ynyl)-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-(3-hydroxyprop-1-ynyl)-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 163474346) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 3-[6-(3-hydroxyprop-1-ynyl)-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-(3-hydroxyprop-1-ynyl)-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID163474346
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name3-[6-(3-hydroxyprop-1-ynyl)-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2CC3=C(CCC(C#CCO)C3)C2=O)C(=O)N1
InChIInChI=1S/C16H18N2O4/c19-7-1-2-10-3-4-12-11(8-10)9-18(16(12)22)13-5-6-14(20)17-15(13)21/h10,13,19H,3-9H2,(H,17,20,21)
InChIKeyBZEJYWXQZVYYIT-UHFFFAOYSA-N
XLogP-0.27
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[6-(3-hydroxyprop-1-ynyl)-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[5-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 118647025
3-[(5S)-5-(4-but-1-ynylphenyl)-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione;3-[(5S)-5-[4-(3-hydroxyprop-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione
CID 163697786
3-[3-ethyl-5-oxo-4-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]piperidine-2,6-dione
CID 171627610
3-[7-(3-aminoprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
CID 155292346
3-[7-[4-(hydroxymethyl)phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167940424
acetylene;ethane;3-(4-ethenyl-3-ethyl-5-oxo-2H-pyrrol-1-yl)piperidine-2,6-dione
CID 176988345
4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoic acid
CID 167273690
3-[6-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methanesulfonic acid
CID 86630765
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
3-(6-hydroxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 71517902
3-(6-ethyl-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;2-methylpropane
CID 170639310

Frequently Asked Questions

What is the IUPAC name of 3-[6-(3-hydroxyprop-1-ynyl)-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-(3-hydroxyprop-1-ynyl)-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-2-yl]piperidine-2,6-dione (CID 163474346) is 3-[6-(3-hydroxyprop-1-ynyl)-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-(3-hydroxyprop-1-ynyl)-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-(3-hydroxyprop-1-ynyl)-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2CC3=C(CCC(C#CCO)C3)C2=O)C(=O)N1.
What is the InChIKey of 3-[6-(3-hydroxyprop-1-ynyl)-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is BZEJYWXQZVYYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c19-7-1-2-10-3-4-12-11(8-10)9-18(16(12)22)13-5-6-14(20)17-15(13)21/h10,13,19H,3-9H2,(H,17,20,21).
What are the key properties of 3-[6-(3-hydroxyprop-1-ynyl)-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-(3-hydroxyprop-1-ynyl)-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 302.33 g/mol, XLogP of -0.27, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(3-hydroxyprop-1-ynyl)-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 163474346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).