3-[4-[[azetidin-3-yl(oxolan-2-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C22H28N4O4 — CID 167725575

IUPAC3-[4-[[azetidin-3-yl(oxolan-2-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cccc(CN(CC4CCCO4)C4CNC4)c3C2=O)C(=O)N1
InChIInChI=1S/C22H28N4O4/c27-19-7-6-18(21(28)24-19)26-12-15-4-1-3-14(20(15)22(26)29)11-25(16-9-23-10-16)13-17-5-2-8-30-17/h1,3-4,16-18,23H,2,5-13H2,(H,24,27,28)
InChIKeyUIAUNYJEKLGLNA-UHFFFAOYSA-N
MW412.49 g/mol
LogP0.40
Rot. Bonds6

About 3-[4-[[azetidin-3-yl(oxolan-2-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[4-[[azetidin-3-yl(oxolan-2-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167725575) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 3-[4-[[azetidin-3-yl(oxolan-2-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[[azetidin-3-yl(oxolan-2-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167725575
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name3-[4-[[azetidin-3-yl(oxolan-2-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cccc(CN(CC4CCCO4)C4CNC4)c3C2=O)C(=O)N1
InChIInChI=1S/C22H28N4O4/c27-19-7-6-18(21(28)24-19)26-12-15-4-1-3-14(20(15)22(26)29)11-25(16-9-23-10-16)13-17-5-2-8-30-17/h1,3-4,16-18,23H,2,5-13H2,(H,24,27,28)
InChIKeyUIAUNYJEKLGLNA-UHFFFAOYSA-N
XLogP0.40
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714655
3-[4-[[(3aS,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741102
3-[4-[[methyl-[(1R,2R)-2-(methylamino)cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727064
3-[4-[[[2-(aminomethyl)cyclopentyl]-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728016
3-[4-[[(3-hydroxypyrrolidin-3-yl)methyl-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741567
3-[4-[[methyl-(1-piperidin-2-ylcyclopropyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727127
3-[4-[(5-oxa-8-azaspiro[3.5]nonan-6-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167725293
3-[7-[[azetidin-3-yl(cyclobutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726043
3-[4-[[4-(azetidin-3-yl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735565
3-[4-[(3-azabicyclo[3.2.1]octan-8-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723290
3-[4-[[2-(aminomethyl)-N-methylanilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742172
3-[4-[[(3-amino-2,2-dimethylpropyl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722806

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[azetidin-3-yl(oxolan-2-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[[azetidin-3-yl(oxolan-2-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167725575) is 3-[4-[[azetidin-3-yl(oxolan-2-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[[azetidin-3-yl(oxolan-2-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[[azetidin-3-yl(oxolan-2-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cccc(CN(CC4CCCO4)C4CNC4)c3C2=O)C(=O)N1.
What is the InChIKey of 3-[4-[[azetidin-3-yl(oxolan-2-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is UIAUNYJEKLGLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c27-19-7-6-18(21(28)24-19)26-12-15-4-1-3-14(20(15)22(26)29)11-25(16-9-23-10-16)13-17-5-2-8-30-17/h1,3-4,16-18,23H,2,5-13H2,(H,24,27,28).
What are the key properties of 3-[4-[[azetidin-3-yl(oxolan-2-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[4-[[azetidin-3-yl(oxolan-2-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 412.49 g/mol, XLogP of 0.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[azetidin-3-yl(oxolan-2-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167725575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).