3-[3-oxo-5-[(3-piperazin-1-ylsulfonylazetidin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

C21H27N5O5S — CID 167726786

IUPAC3-[3-oxo-5-[(3-piperazin-1-ylsulfonylazetidin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(CN4CC(S(=O)(=O)N5CCNCC5)C4)cc3C2=O)C(=O)N1
InChIInChI=1S/C21H27N5O5S/c27-19-4-3-18(20(28)23-19)26-11-15-2-1-14(9-17(15)21(26)29)10-24-12-16(13-24)32(30,31)25-7-5-22-6-8-25/h1-2,9,16,18,22H,3-8,10-13H2,(H,23,27,28)
InChIKeyFRFBMNKWZJRXOK-UHFFFAOYSA-N
MW461.54 g/mol
LogP-1.13
Rot. Bonds5

About 3-[3-oxo-5-[(3-piperazin-1-ylsulfonylazetidin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-5-[(3-piperazin-1-ylsulfonylazetidin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167726786) has the molecular formula C21H27N5O5S and a molecular weight of 461.54 g/mol. Its IUPAC name is 3-[3-oxo-5-[(3-piperazin-1-ylsulfonylazetidin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-5-[(3-piperazin-1-ylsulfonylazetidin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167726786
Molecular FormulaC21H27N5O5S
Molecular Weight461.54 g/mol
Exact Mass461.17
IUPAC Name3-[3-oxo-5-[(3-piperazin-1-ylsulfonylazetidin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(CN4CC(S(=O)(=O)N5CCNCC5)C4)cc3C2=O)C(=O)N1
InChIInChI=1S/C21H27N5O5S/c27-19-4-3-18(20(28)23-19)26-11-15-2-1-14(9-17(15)21(26)29)10-24-12-16(13-24)32(30,31)25-7-5-22-6-8-25/h1-2,9,16,18,22H,3-8,10-13H2,(H,23,27,28)
InChIKeyFRFBMNKWZJRXOK-UHFFFAOYSA-N
XLogP-1.13
TPSA119.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 5-1.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[[3-(azetidin-3-ylsulfonyl)azetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167738974
3-[5-[(3-aminoazetidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734218
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-(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-[[(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-[3-oxo-5-[[4-(2-oxopiperazin-1-yl)piperidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722857
3-[5-[(4-morpholin-2-ylpiperidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167729809
3-[5-[[3-(2-aminopropan-2-yl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167737171
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-[(2-cyclopropylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732199
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

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-5-[(3-piperazin-1-ylsulfonylazetidin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-5-[(3-piperazin-1-ylsulfonylazetidin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167726786) is 3-[3-oxo-5-[(3-piperazin-1-ylsulfonylazetidin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-5-[(3-piperazin-1-ylsulfonylazetidin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-5-[(3-piperazin-1-ylsulfonylazetidin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3ccc(CN4CC(S(=O)(=O)N5CCNCC5)C4)cc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-5-[(3-piperazin-1-ylsulfonylazetidin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is FRFBMNKWZJRXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O5S/c27-19-4-3-18(20(28)23-19)26-11-15-2-1-14(9-17(15)21(26)29)10-24-12-16(13-24)32(30,31)25-7-5-22-6-8-25/h1-2,9,16,18,22H,3-8,10-13H2,(H,23,27,28).
What are the key properties of 3-[3-oxo-5-[(3-piperazin-1-ylsulfonylazetidin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-5-[(3-piperazin-1-ylsulfonylazetidin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 461.54 g/mol, XLogP of -1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-5-[(3-piperazin-1-ylsulfonylazetidin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167726786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).