3-[7-[[3-(azetidin-3-yloxy)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C22H28N4O4 — CID 167733053

IUPAC3-[7-[[3-(azetidin-3-yloxy)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(CN4CCCC(OC5CNC5)C4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C22H28N4O4/c27-20-7-6-19(21(28)24-20)26-13-18-14(3-1-5-17(18)22(26)29)11-25-8-2-4-15(12-25)30-16-9-23-10-16/h1,3,5,15-16,19,23H,2,4,6-13H2,(H,24,27,28)
InChIKeyYEXLAABBDSQYSP-UHFFFAOYSA-N
MW412.49 g/mol
LogP0.40
Rot. Bonds5

About 3-[7-[[3-(azetidin-3-yloxy)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[3-(azetidin-3-yloxy)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167733053) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 3-[7-[[3-(azetidin-3-yloxy)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[[3-(azetidin-3-yloxy)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167733053
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name3-[7-[[3-(azetidin-3-yloxy)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(CN4CCCC(OC5CNC5)C4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C22H28N4O4/c27-20-7-6-19(21(28)24-20)26-13-18-14(3-1-5-17(18)22(26)29)11-25-8-2-4-15(12-25)30-16-9-23-10-16/h1,3,5,15-16,19,23H,2,4,6-13H2,(H,24,27,28)
InChIKeyYEXLAABBDSQYSP-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'}

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Related Compounds

3-[7-[(3-aminopiperidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728297
3-[3-oxo-7-[(3-pyrrolidin-3-ylpiperidin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721734
3-[7-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732257
3-[3-oxo-7-(piperazin-1-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride
CID 167723330
3-[3-oxo-7-[(3-piperidin-4-ylpyrrolidin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723587
3-[7-[[6-(hydroxymethyl)-1,4-diazepan-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730033
3-[7-[[3-(fluoromethyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717343
3-[7-(2,6-diazaspiro[3.5]nonan-6-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740662
3-[7-[[4-(azocan-5-yl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734383
3-[7-[[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735222
3-[7-[[3-[(3aS,6aR)-2-oxo-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-3-yl]pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736361
3-[7-[[3-(aminomethyl)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726157

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[3-(azetidin-3-yloxy)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[[3-(azetidin-3-yloxy)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167733053) is 3-[7-[[3-(azetidin-3-yloxy)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[[3-(azetidin-3-yloxy)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[[3-(azetidin-3-yloxy)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(CN4CCCC(OC5CNC5)C4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[7-[[3-(azetidin-3-yloxy)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is YEXLAABBDSQYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c27-20-7-6-19(21(28)24-20)26-13-18-14(3-1-5-17(18)22(26)29)11-25-8-2-4-15(12-25)30-16-9-23-10-16/h1,3,5,15-16,19,23H,2,4,6-13H2,(H,24,27,28).
What are the key properties of 3-[7-[[3-(azetidin-3-yloxy)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[[3-(azetidin-3-yloxy)piperidin-1-yl]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-[7-[[3-(azetidin-3-yloxy)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167733053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).