2-(2,6-dioxopiperidin-3-yl)-5-[3-[(4-methylpiperazin-1-yl)methyl]azetidin-1-yl]isoindole-1,3-dione

C22H27N5O4 — CID 156709683

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-[3-[(4-methylpiperazin-1-yl)methyl]azetidin-1-yl]isoindole-1,3-dione
SMILESCN1CCN(CC2CN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)CC1
InChIInChI=1S/C22H27N5O4/c1-24-6-8-25(9-7-24)11-14-12-26(13-14)15-2-3-16-17(10-15)22(31)27(21(16)30)18-4-5-19(28)23-20(18)29/h2-3,10,14,18H,4-9,11-13H2,1H3,(H,23,28,29)
InChIKeyOMQZYIVBPAZVGY-UHFFFAOYSA-N
MW425.49 g/mol
LogP-0.23
Rot. Bonds4

About 2-(2,6-dioxopiperidin-3-yl)-5-[3-[(4-methylpiperazin-1-yl)methyl]azetidin-1-yl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[3-[(4-methylpiperazin-1-yl)methyl]azetidin-1-yl]isoindole-1,3-dione (PubChem CID 156709683) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[3-[(4-methylpiperazin-1-yl)methyl]azetidin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-[3-[(4-methylpiperazin-1-yl)methyl]azetidin-1-yl]isoindole-1,3-dione
PubChem CID156709683
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-[3-[(4-methylpiperazin-1-yl)methyl]azetidin-1-yl]isoindole-1,3-dione
SMILESCN1CCN(CC2CN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)CC1
InChIInChI=1S/C22H27N5O4/c1-24-6-8-25(9-7-24)11-14-12-26(13-14)15-2-3-16-17(10-15)22(31)27(21(16)30)18-4-5-19(28)23-20(18)29/h2-3,10,14,18H,4-9,11-13H2,1H3,(H,23,28,29)
InChIKeyOMQZYIVBPAZVGY-UHFFFAOYSA-N
XLogP-0.23
TPSA93.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]acetic acid
CID 165371024
2-(2,6-dioxopiperidin-3-yl)-5-(4-methylpiperazin-1-yl)isoindole-1,3-dione;ethane
CID 171786631
2-(2,6-dioxopiperidin-3-yl)-5-[3-(piperazin-1-ylmethyl)azetidin-1-yl]isoindole-1,3-dione;2,2,2-trifluoroacetic acid
CID 166682059
5-[4-[4-(azetidin-3-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 170739397
2-(2,6-dioxopiperidin-3-yl)-5-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]isoindole-1,3-dione
CID 146485030
2-(2,6-dioxopiperidin-3-yl)-5-[4-(2-hydroxyethyl)piperazin-1-yl]isoindole-1,3-dione
CID 134414030
2-(2,6-dioxopiperidin-3-yl)-5-[2-(piperidin-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]isoindole-1,3-dione
CID 167091176
5-(azetidin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 164846090
2-(2,6-dioxopiperidin-3-yl)-5-[(4-methylpiperazin-1-yl)methyl]isoindole-1,3-dione
CID 168872542
3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]propanal
CID 168740492
tert-butyl 2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]acetate
CID 170836056
5-[4-[[4-(2,2-dimethoxyethyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 156866654

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[3-[(4-methylpiperazin-1-yl)methyl]azetidin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[3-[(4-methylpiperazin-1-yl)methyl]azetidin-1-yl]isoindole-1,3-dione (CID 156709683) is 2-(2,6-dioxopiperidin-3-yl)-5-[3-[(4-methylpiperazin-1-yl)methyl]azetidin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[3-[(4-methylpiperazin-1-yl)methyl]azetidin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[3-[(4-methylpiperazin-1-yl)methyl]azetidin-1-yl]isoindole-1,3-dione is CN1CCN(CC2CN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)CC1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[3-[(4-methylpiperazin-1-yl)methyl]azetidin-1-yl]isoindole-1,3-dione?
The InChIKey is OMQZYIVBPAZVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4/c1-24-6-8-25(9-7-24)11-14-12-26(13-14)15-2-3-16-17(10-15)22(31)27(21(16)30)18-4-5-19(28)23-20(18)29/h2-3,10,14,18H,4-9,11-13H2,1H3,(H,23,28,29).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[3-[(4-methylpiperazin-1-yl)methyl]azetidin-1-yl]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-[3-[(4-methylpiperazin-1-yl)methyl]azetidin-1-yl]isoindole-1,3-dione has a molecular weight of 425.49 g/mol, XLogP of -0.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-5-[3-[(4-methylpiperazin-1-yl)methyl]azetidin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 156709683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).