2-(2,6-dioxopiperidin-3-yl)-5-[[4-(2-piperazin-1-ylethyl)piperidin-1-yl]methyl]isoindole-1,3-dione

C25H33N5O4 — CID 167724738

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-[[4-(2-piperazin-1-ylethyl)piperidin-1-yl]methyl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(CN4CCC(CCN5CCNCC5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C25H33N5O4/c31-22-4-3-21(23(32)27-22)30-24(33)19-2-1-18(15-20(19)25(30)34)16-29-11-6-17(7-12-29)5-10-28-13-8-26-9-14-28/h1-2,15,17,21,26H,3-14,16H2,(H,27,31,32)
InChIKeyLKMGCMTWQDJIEE-UHFFFAOYSA-N
MW467.57 g/mol
LogP0.60
Rot. Bonds6

About 2-(2,6-dioxopiperidin-3-yl)-5-[[4-(2-piperazin-1-ylethyl)piperidin-1-yl]methyl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[[4-(2-piperazin-1-ylethyl)piperidin-1-yl]methyl]isoindole-1,3-dione (PubChem CID 167724738) has the molecular formula C25H33N5O4 and a molecular weight of 467.57 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[[4-(2-piperazin-1-ylethyl)piperidin-1-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-[[4-(2-piperazin-1-ylethyl)piperidin-1-yl]methyl]isoindole-1,3-dione
PubChem CID167724738
Molecular FormulaC25H33N5O4
Molecular Weight467.57 g/mol
Exact Mass467.25
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-[[4-(2-piperazin-1-ylethyl)piperidin-1-yl]methyl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(CN4CCC(CCN5CCNCC5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C25H33N5O4/c31-22-4-3-21(23(32)27-22)30-24(33)19-2-1-18(15-20(19)25(30)34)16-29-11-6-17(7-12-29)5-10-28-13-8-26-9-14-28/h1-2,15,17,21,26H,3-14,16H2,(H,27,31,32)
InChIKeyLKMGCMTWQDJIEE-UHFFFAOYSA-N
XLogP0.60
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 50.60
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

2-(2,6-dioxopiperidin-3-yl)-5-(imidazolidin-1-ylmethyl)isoindole-1,3-dione
CID 167715877
2-(2,6-dioxopiperidin-3-yl)-5-[[3-(piperazin-1-ylmethyl)azetidin-1-yl]methyl]isoindole-1,3-dione
CID 167730880
2-(2,6-dioxopiperidin-3-yl)-5-[[4-[2-(methylamino)ethyl]piperidin-1-yl]methyl]isoindole-1,3-dione
CID 167714756
2-(2,6-dioxopiperidin-3-yl)-5-[(3-piperazin-1-ylazetidin-1-yl)methyl]isoindole-1,3-dione
CID 167720853
2-(2,6-dioxopiperidin-3-yl)-5-[(4-methylpiperazin-1-yl)methyl]isoindole-1,3-dione
CID 168872542
2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-(piperazin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]isoindole-1,3-dione
CID 165136867
5-[(6,6-dimethyl-1,4-diazepan-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167724349
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]isoindole-1,3-dione
CID 175661175
2-(2,6-dioxopiperidin-3-yl)-5-[1-(2-piperazin-1-ylethyl)piperidin-4-yl]isoindole-1,3-dione
CID 175835892
2-(2,6-dioxopiperidin-3-yl)-5-(2-piperazin-1-ylethylamino)isoindole-1,3-dione
CID 163294539
5-(3,4,4a,5,6,7,8,8a-octahydro-1H-2,6-naphthyridin-2-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167731647
5-(2,8-diazaspiro[4.5]decan-8-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167740032

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[[4-(2-piperazin-1-ylethyl)piperidin-1-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[[4-(2-piperazin-1-ylethyl)piperidin-1-yl]methyl]isoindole-1,3-dione (CID 167724738) is 2-(2,6-dioxopiperidin-3-yl)-5-[[4-(2-piperazin-1-ylethyl)piperidin-1-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[[4-(2-piperazin-1-ylethyl)piperidin-1-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[[4-(2-piperazin-1-ylethyl)piperidin-1-yl]methyl]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(CN4CCC(CCN5CCNCC5)CC4)cc3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[[4-(2-piperazin-1-ylethyl)piperidin-1-yl]methyl]isoindole-1,3-dione?
The InChIKey is LKMGCMTWQDJIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O4/c31-22-4-3-21(23(32)27-22)30-24(33)19-2-1-18(15-20(19)25(30)34)16-29-11-6-17(7-12-29)5-10-28-13-8-26-9-14-28/h1-2,15,17,21,26H,3-14,16H2,(H,27,31,32).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[[4-(2-piperazin-1-ylethyl)piperidin-1-yl]methyl]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-[[4-(2-piperazin-1-ylethyl)piperidin-1-yl]methyl]isoindole-1,3-dione has a molecular weight of 467.57 g/mol, XLogP of 0.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-5-[[4-(2-piperazin-1-ylethyl)piperidin-1-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 167724738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).