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

C22H28N4O3 — CID 167742703

IUPAC3-[4-[(2-cyclobutylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cccc(CN4CCNCC4C4CCC4)c3C2=O)C(=O)N1
InChIInChI=1S/C22H28N4O3/c27-19-8-7-17(21(28)24-19)26-13-16-6-2-5-15(20(16)22(26)29)12-25-10-9-23-11-18(25)14-3-1-4-14/h2,5-6,14,17-18,23H,1,3-4,7-13H2,(H,24,27,28)
InChIKeyYKFOBAPLPOHRTB-UHFFFAOYSA-N
MW396.49 g/mol
LogP1.02
Rot. Bonds4

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

3-[4-[(2-cyclobutylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167742703) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 3-[4-[(2-cyclobutylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[(2-cyclobutylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167742703
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name3-[4-[(2-cyclobutylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cccc(CN4CCNCC4C4CCC4)c3C2=O)C(=O)N1
InChIInChI=1S/C22H28N4O3/c27-19-8-7-17(21(28)24-19)26-13-16-6-2-5-15(20(16)22(26)29)12-25-10-9-23-11-18(25)14-3-1-4-14/h2,5-6,14,17-18,23H,1,3-4,7-13H2,(H,24,27,28)
InChIKeyYKFOBAPLPOHRTB-UHFFFAOYSA-N
XLogP1.02
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 ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

3-[4-[[2-(cyclopropylmethyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718416
3-[6-[(2-cyclobutylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728928
3-[3-oxo-4-[[2-(1H-pyrazol-4-yl)piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735206
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-[[(2S,3R)-2,3-dimethylpiperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734754
3-[3-oxo-4-[[(2R)-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740351
3-[4-[[4-(azetidin-3-yl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735565
3-[4-[(azepan-3-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716560
3-[4-[[(2R)-2-(aminomethyl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727976
3-[5-[(2-cyclopropylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732199
3-[3-oxo-4-[(4-pyrrolidin-3-ylpiperazin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740666
3-[4-[[(2S)-2-(aminomethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730427

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-cyclobutylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[(2-cyclobutylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167742703) is 3-[4-[(2-cyclobutylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[(2-cyclobutylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[(2-cyclobutylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cccc(CN4CCNCC4C4CCC4)c3C2=O)C(=O)N1.
What is the InChIKey of 3-[4-[(2-cyclobutylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is YKFOBAPLPOHRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c27-19-8-7-17(21(28)24-19)26-13-16-6-2-5-15(20(16)22(26)29)12-25-10-9-23-11-18(25)14-3-1-4-14/h2,5-6,14,17-18,23H,1,3-4,7-13H2,(H,24,27,28).
What are the key properties of 3-[4-[(2-cyclobutylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[4-[(2-cyclobutylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 396.49 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-cyclobutylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167742703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).