3-[5-[[oxetan-3-yl(piperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C22H28N4O4 — CID 167740093

IUPAC3-[5-[[oxetan-3-yl(piperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(CN(C4CCNCC4)C4COC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C22H28N4O4/c27-20-4-3-19(21(28)24-20)26-11-15-2-1-14(9-18(15)22(26)29)10-25(17-12-30-13-17)16-5-7-23-8-6-16/h1-2,9,16-17,19,23H,3-8,10-13H2,(H,24,27,28)
InChIKeyHOVLEUFMWBJBQH-UHFFFAOYSA-N
MW412.49 g/mol
LogP0.40
Rot. Bonds5

About 3-[5-[[oxetan-3-yl(piperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[[oxetan-3-yl(piperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167740093) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 3-[5-[[oxetan-3-yl(piperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[[oxetan-3-yl(piperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167740093
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name3-[5-[[oxetan-3-yl(piperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(CN(C4CCNCC4)C4COC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C22H28N4O4/c27-20-4-3-19(21(28)24-20)26-11-15-2-1-14(9-18(15)22(26)29)10-25(17-12-30-13-17)16-5-7-23-8-6-16/h1-2,9,16-17,19,23H,3-8,10-13H2,(H,24,27,28)
InChIKeyHOVLEUFMWBJBQH-UHFFFAOYSA-N
XLogP0.40
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
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'}

Analyze 3-[5-[[oxetan-3-yl(piperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[5-[[azetidin-3-yl(cyclopropyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716963
3-[5-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 118647025
3-[5-[[azetidin-3-yl(oxan-4-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724861
3-[5-[(1-oxa-8-azaspiro[4.5]decan-3-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717311
3-[6-[[methyl-[(3S)-pyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735068
5-[[azetidin-3-yl(oxetan-3-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167723499
3-[5-[[(3aS,6aR)-spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167729130
3-[5-[[N-(2-aminoethyl)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717413
3-[5-[[2,3-dihydro-1H-pyrrol-4-ylmethyl(methyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735955
3-(3-oxo-5-propyl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 163614917
(3R)-3-(3-oxo-5-propyl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 174302674
3-[5-[[3-aminopropyl(ethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167737014

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[oxetan-3-yl(piperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[[oxetan-3-yl(piperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167740093) is 3-[5-[[oxetan-3-yl(piperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[[oxetan-3-yl(piperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[[oxetan-3-yl(piperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3ccc(CN(C4CCNCC4)C4COC4)cc3C2=O)C(=O)N1.
What is the InChIKey of 3-[5-[[oxetan-3-yl(piperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is HOVLEUFMWBJBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c27-20-4-3-19(21(28)24-20)26-11-15-2-1-14(9-18(15)22(26)29)10-25(17-12-30-13-17)16-5-7-23-8-6-16/h1-2,9,16-17,19,23H,3-8,10-13H2,(H,24,27,28).
What are the key properties of 3-[5-[[oxetan-3-yl(piperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-[[oxetan-3-yl(piperidin-4-yl)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, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[oxetan-3-yl(piperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167740093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).