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

C22H28N4O3 — CID 167714964

IUPAC3-[3-oxo-4-[(3-piperidin-4-ylazetidin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cccc(CN4CC(C5CCNCC5)C4)c3C2=O)C(=O)N1
InChIInChI=1S/C22H28N4O3/c27-19-5-4-18(21(28)24-19)26-13-16-3-1-2-15(20(16)22(26)29)10-25-11-17(12-25)14-6-8-23-9-7-14/h1-3,14,17-18,23H,4-13H2,(H,24,27,28)
InChIKeyNTJTUEOSYYAXBV-UHFFFAOYSA-N
MW396.49 g/mol
LogP0.88
Rot. Bonds4

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

3-[3-oxo-4-[(3-piperidin-4-ylazetidin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167714964) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 3-[3-oxo-4-[(3-piperidin-4-ylazetidin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-4-[(3-piperidin-4-ylazetidin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167714964
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name3-[3-oxo-4-[(3-piperidin-4-ylazetidin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cccc(CN4CC(C5CCNCC5)C4)c3C2=O)C(=O)N1
InChIInChI=1S/C22H28N4O3/c27-19-5-4-18(21(28)24-19)26-13-16-3-1-2-15(20(16)22(26)29)10-25-11-17(12-25)14-6-8-23-9-7-14/h1-3,14,17-18,23H,4-13H2,(H,24,27,28)
InChIKeyNTJTUEOSYYAXBV-UHFFFAOYSA-N
XLogP0.88
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 50.88
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-[4-(4,8-diazabicyclo[5.1.0]octan-8-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167719888
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-[[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718145
3-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167738881
3-[3-oxo-4-[(3-piperidin-4-yl-2,3-dihydroindol-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728262
3-[3-oxo-4-[[4-(1-piperidin-4-ylpiperidin-4-yl)piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167729264
3-[3-oxo-4-[[4-(piperazin-1-ylmethyl)piperidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728014
3-[3-oxo-4-[(4-piperidin-2-ylpiperidin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724005
3-[3-oxo-4-[(4-pyrrolidin-3-ylpiperazin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740666
3-[3-oxo-4-[[(3-pyrrolidin-3-ylcyclobutyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714727
3-[3-oxo-7-[(3-piperidin-4-ylpyrrolidin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723587
3-[4-(3,10-diazabicyclo[4.3.1]decan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724445

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-4-[(3-piperidin-4-ylazetidin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-4-[(3-piperidin-4-ylazetidin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167714964) is 3-[3-oxo-4-[(3-piperidin-4-ylazetidin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-4-[(3-piperidin-4-ylazetidin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-4-[(3-piperidin-4-ylazetidin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cccc(CN4CC(C5CCNCC5)C4)c3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-4-[(3-piperidin-4-ylazetidin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is NTJTUEOSYYAXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c27-19-5-4-18(21(28)24-19)26-13-16-3-1-2-15(20(16)22(26)29)10-25-11-17(12-25)14-6-8-23-9-7-14/h1-3,14,17-18,23H,4-13H2,(H,24,27,28).
What are the key properties of 3-[3-oxo-4-[(3-piperidin-4-ylazetidin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-4-[(3-piperidin-4-ylazetidin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 396.49 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-4-[(3-piperidin-4-ylazetidin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167714964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).