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

C21H27N5O3 — CID 167735565

IUPAC3-[4-[[4-(azetidin-3-yl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cccc(CN4CCN(C5CNC5)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C21H27N5O3/c27-18-5-4-17(20(28)23-18)26-13-15-3-1-2-14(19(15)21(26)29)12-24-6-8-25(9-7-24)16-10-22-11-16/h1-3,16-17,22H,4-13H2,(H,23,27,28)
InChIKeyFVWFFDOHWLGTRS-UHFFFAOYSA-N
MW397.48 g/mol
LogP-0.46
Rot. Bonds4

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

3-[4-[[4-(azetidin-3-yl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167735565) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is 3-[4-[[4-(azetidin-3-yl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[[4-(azetidin-3-yl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167735565
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name3-[4-[[4-(azetidin-3-yl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cccc(CN4CCN(C5CNC5)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C21H27N5O3/c27-18-5-4-17(20(28)23-18)26-13-15-3-1-2-14(19(15)21(26)29)12-24-6-8-25(9-7-24)16-10-22-11-16/h1-3,16-17,22H,4-13H2,(H,23,27,28)
InChIKeyFVWFFDOHWLGTRS-UHFFFAOYSA-N
XLogP-0.46
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 5-0.46
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-[3-oxo-4-[(4-pyrrolidin-3-ylpiperazin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740666
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-[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-[3-oxo-4-[[4-(piperazin-1-ylmethyl)piperidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728014
3-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167738881
3-[4-[[4-(8-aminooctyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731550
3-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]methyl]piperazin-1-yl]azetidine-3-carbonitrile
CID 167724876
3-[4-[[3-(azetidin-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740862
3-[3-oxo-4-[(3-piperidin-4-ylazetidin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714964
3-[4-(3,8-diazabicyclo[4.2.0]octan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734119
3-[4-[[4-(methylamino)azepan-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721242
3-[4-[[(3R)-3-aminopiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728566

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(azetidin-3-yl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[[4-(azetidin-3-yl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167735565) is 3-[4-[[4-(azetidin-3-yl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[[4-(azetidin-3-yl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[[4-(azetidin-3-yl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cccc(CN4CCN(C5CNC5)CC4)c3C2=O)C(=O)N1.
What is the InChIKey of 3-[4-[[4-(azetidin-3-yl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is FVWFFDOHWLGTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c27-18-5-4-17(20(28)23-18)26-13-15-3-1-2-14(19(15)21(26)29)12-24-6-8-25(9-7-24)16-10-22-11-16/h1-3,16-17,22H,4-13H2,(H,23,27,28).
What are the key properties of 3-[4-[[4-(azetidin-3-yl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[4-[[4-(azetidin-3-yl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 397.48 g/mol, XLogP of -0.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(azetidin-3-yl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167735565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).