3-[5-(4,8-diazatricyclo[5.2.2.02,6]undecan-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C23H28N4O3 — CID 167720251

IUPAC3-[5-(4,8-diazatricyclo[5.2.2.02,6]undecan-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(CN4CC5C6CCC(NC6)C5C4)cc3C2=O)C(=O)N1
InChIInChI=1S/C23H28N4O3/c28-21-6-5-20(22(29)25-21)27-10-15-2-1-13(7-16(15)23(27)30)9-26-11-17-14-3-4-19(24-8-14)18(17)12-26/h1-2,7,14,17-20,24H,3-6,8-12H2,(H,25,28,29)
InChIKeyXBMROGPYUCMZJY-UHFFFAOYSA-N
MW408.50 g/mol
LogP0.88
Rot. Bonds3

About 3-[5-(4,8-diazatricyclo[5.2.2.02,6]undecan-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-(4,8-diazatricyclo[5.2.2.02,6]undecan-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167720251) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 3-[5-(4,8-diazatricyclo[5.2.2.02,6]undecan-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-(4,8-diazatricyclo[5.2.2.02,6]undecan-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167720251
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name3-[5-(4,8-diazatricyclo[5.2.2.02,6]undecan-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(CN4CC5C6CCC(NC6)C5C4)cc3C2=O)C(=O)N1
InChIInChI=1S/C23H28N4O3/c28-21-6-5-20(22(29)25-21)27-10-15-2-1-13(7-16(15)23(27)30)9-26-11-17-14-3-4-19(24-8-14)18(17)12-26/h1-2,7,14,17-20,24H,3-6,8-12H2,(H,25,28,29)
InChIKeyXBMROGPYUCMZJY-UHFFFAOYSA-N
XLogP0.88
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[5-(4,8-diazatricyclo[5.2.2.02,6]undecan-4-ylmethyl)-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

3-[5-[(3-aminoazetidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734218
3-[5-[(6-amino-3-azabicyclo[3.2.0]heptan-3-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723843
3-[5-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733099
3-[5-(3,7-diazabicyclo[3.3.1]nonan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742520
3-[5-[[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736163
3-[5-(1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740163
3-[5-[[3-(azetidin-3-ylsulfonyl)azetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167738974
3-[5-[[[(1S,4S,5R)-2-azabicyclo[2.1.1]hexan-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722386
3-[3-oxo-5-[(3-piperazin-1-ylsulfonylazetidin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726786
3-[5-[[[(1S,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167720797
3-[5-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 118647025
3-[5-[[3-(2-aminopropan-2-yl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167737171

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4,8-diazatricyclo[5.2.2.02,6]undecan-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-(4,8-diazatricyclo[5.2.2.02,6]undecan-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167720251) is 3-[5-(4,8-diazatricyclo[5.2.2.02,6]undecan-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-(4,8-diazatricyclo[5.2.2.02,6]undecan-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-(4,8-diazatricyclo[5.2.2.02,6]undecan-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3ccc(CN4CC5C6CCC(NC6)C5C4)cc3C2=O)C(=O)N1.
What is the InChIKey of 3-[5-(4,8-diazatricyclo[5.2.2.02,6]undecan-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is XBMROGPYUCMZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3/c28-21-6-5-20(22(29)25-21)27-10-15-2-1-13(7-16(15)23(27)30)9-26-11-17-14-3-4-19(24-8-14)18(17)12-26/h1-2,7,14,17-20,24H,3-6,8-12H2,(H,25,28,29).
What are the key properties of 3-[5-(4,8-diazatricyclo[5.2.2.02,6]undecan-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-(4,8-diazatricyclo[5.2.2.02,6]undecan-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 408.50 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4,8-diazatricyclo[5.2.2.02,6]undecan-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167720251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).