3-[7-(8-hydroxyoct-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C21H24N2O4 — CID 165166589

IUPAC3-[7-(8-hydroxyoct-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(C#CCCCCCCO)cccc3C2=O)C(=O)N1
InChIInChI=1S/C21H24N2O4/c24-13-6-4-2-1-3-5-8-15-9-7-10-16-17(15)14-23(21(16)27)18-11-12-19(25)22-20(18)26/h7,9-10,18,24H,1-4,6,11-14H2,(H,22,25,26)
InChIKeyPVLQHVQUHBYHHE-UHFFFAOYSA-N
MW368.43 g/mol
LogP1.74
Rot. Bonds6

About 3-[7-(8-hydroxyoct-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-(8-hydroxyoct-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 165166589) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 3-[7-(8-hydroxyoct-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-(8-hydroxyoct-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID165166589
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name3-[7-(8-hydroxyoct-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(C#CCCCCCCO)cccc3C2=O)C(=O)N1
InChIInChI=1S/C21H24N2O4/c24-13-6-4-2-1-3-5-8-15-9-7-10-16-17(15)14-23(21(16)27)18-11-12-19(25)22-20(18)26/h7,9-10,18,24H,1-4,6,11-14H2,(H,22,25,26)
InChIKeyPVLQHVQUHBYHHE-UHFFFAOYSA-N
XLogP1.74
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[7-(8-hydroxyoct-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

3-[7-(11-hydroxyundec-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171835945
11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynoic acid
CID 155195041
3-[7-[5-(methylamino)pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166594196
3-[7-(9-morpholin-4-ylnon-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166593189
4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoic acid
CID 167273690
tert-butyl N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]-N-(6-hydroxyhexyl)carbamate
CID 168832777
3-[4-fluoro-7-(7-hydroxyhept-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165166612
3-[3-oxo-7-(5-piperazin-1-ylpent-1-ynyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175977009
3-[7-(3-aminoprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
CID 155292346
3-[7-[4-(2-aminoethoxy)but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156882728
3-[7-(5-hydroxypentoxy)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165166586
3-[7-[5-(5-ethynyl-2-pyridinyl)pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 134352730

Frequently Asked Questions

What is the IUPAC name of 3-[7-(8-hydroxyoct-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-(8-hydroxyoct-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 165166589) is 3-[7-(8-hydroxyoct-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-(8-hydroxyoct-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-(8-hydroxyoct-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(C#CCCCCCCO)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[7-(8-hydroxyoct-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is PVLQHVQUHBYHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c24-13-6-4-2-1-3-5-8-15-9-7-10-16-17(15)14-23(21(16)27)18-11-12-19(25)22-20(18)26/h7,9-10,18,24H,1-4,6,11-14H2,(H,22,25,26).
What are the key properties of 3-[7-(8-hydroxyoct-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-(8-hydroxyoct-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 368.43 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(8-hydroxyoct-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 165166589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).