3-[7-(2,5-diazabicyclo[4.1.1]octan-2-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C20H24N4O3 — CID 167723257

IUPAC3-[7-(2,5-diazabicyclo[4.1.1]octan-2-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(CN4CCNC5CC4C5)cccc3C2=O)C(=O)N1
InChIInChI=1S/C20H24N4O3/c25-18-5-4-17(19(26)22-18)24-11-16-12(2-1-3-15(16)20(24)27)10-23-7-6-21-13-8-14(23)9-13/h1-3,13-14,17,21H,4-11H2,(H,22,25,26)
InChIKeyOIKPQTRMXJEUQR-UHFFFAOYSA-N
MW368.44 g/mol
LogP0.38
Rot. Bonds3

About 3-[7-(2,5-diazabicyclo[4.1.1]octan-2-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-(2,5-diazabicyclo[4.1.1]octan-2-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167723257) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 3-[7-(2,5-diazabicyclo[4.1.1]octan-2-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-(2,5-diazabicyclo[4.1.1]octan-2-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167723257
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name3-[7-(2,5-diazabicyclo[4.1.1]octan-2-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(CN4CCNC5CC4C5)cccc3C2=O)C(=O)N1
InChIInChI=1S/C20H24N4O3/c25-18-5-4-17(19(26)22-18)24-11-16-12(2-1-3-15(16)20(24)27)10-23-7-6-21-13-8-14(23)9-13/h1-3,13-14,17,21H,4-11H2,(H,22,25,26)
InChIKeyOIKPQTRMXJEUQR-UHFFFAOYSA-N
XLogP0.38
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[7-[[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740416
3-[7-[[2-(fluoromethyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167739208
3-[7-[[3-(fluoromethyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717343
3-[3-oxo-7-(piperazin-1-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride
CID 167723330
3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162724516
3-[7-[[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717357
3-[7-[(4-amino-2-methylpyrrolidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716901
1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]piperazine-2-carboxamide
CID 167729974
3-[7-[[(2S,4S)-4-amino-2-phenylpyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730641
3-[7-[[4-(1-aminocyclopropyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735464
3-[7-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732257
3-[7-[[4-(azocan-5-yl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734383

Frequently Asked Questions

What is the IUPAC name of 3-[7-(2,5-diazabicyclo[4.1.1]octan-2-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-(2,5-diazabicyclo[4.1.1]octan-2-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167723257) is 3-[7-(2,5-diazabicyclo[4.1.1]octan-2-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-(2,5-diazabicyclo[4.1.1]octan-2-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-(2,5-diazabicyclo[4.1.1]octan-2-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(CN4CCNC5CC4C5)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[7-(2,5-diazabicyclo[4.1.1]octan-2-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is OIKPQTRMXJEUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c25-18-5-4-17(19(26)22-18)24-11-16-12(2-1-3-15(16)20(24)27)10-23-7-6-21-13-8-14(23)9-13/h1-3,13-14,17,21H,4-11H2,(H,22,25,26).
What are the key properties of 3-[7-(2,5-diazabicyclo[4.1.1]octan-2-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-(2,5-diazabicyclo[4.1.1]octan-2-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 368.44 g/mol, XLogP of 0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(2,5-diazabicyclo[4.1.1]octan-2-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167723257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).