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

C25H28N4O4 — CID 167459794

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-[4-(4-ethynylcyclohexyl)piperazin-1-yl]isoindole-1,3-dione
SMILESC#CC1CCC(N2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1
InChIInChI=1S/C25H28N4O4/c1-2-16-3-5-17(6-4-16)27-11-13-28(14-12-27)18-7-8-19-20(15-18)25(33)29(24(19)32)21-9-10-22(30)26-23(21)31/h1,7-8,15-17,21H,3-6,9-14H2,(H,26,30,31)
InChIKeyYHWUCJUOGQHOGZ-UHFFFAOYSA-N
MW448.52 g/mol
LogP1.40
Rot. Bonds3

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

2-(2,6-dioxopiperidin-3-yl)-5-[4-(4-ethynylcyclohexyl)piperazin-1-yl]isoindole-1,3-dione (PubChem CID 167459794) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[4-(4-ethynylcyclohexyl)piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-[4-(4-ethynylcyclohexyl)piperazin-1-yl]isoindole-1,3-dione
PubChem CID167459794
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-[4-(4-ethynylcyclohexyl)piperazin-1-yl]isoindole-1,3-dione
SMILESC#CC1CCC(N2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1
InChIInChI=1S/C25H28N4O4/c1-2-16-3-5-17(6-4-16)27-11-13-28(14-12-27)18-7-8-19-20(15-18)25(33)29(24(19)32)21-9-10-22(30)26-23(21)31/h1,7-8,15-17,21H,3-6,9-14H2,(H,26,30,31)
InChIKeyYHWUCJUOGQHOGZ-UHFFFAOYSA-N
XLogP1.40
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(2,6-dioxopiperidin-3-yl)-5-[4-(4-ethynylcyclohexyl)piperazin-1-yl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(azetidin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 164846090
5-[4-[1-(4-aminophenyl)azetidin-3-yl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 166143316
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-piperazin-1-ylisoindole-1,3-dione
CID 134413720
2-(2,6-dioxopiperidin-3-yl)-5-[4-[3-(hydroxymethyl)azetidin-1-yl]piperidin-1-yl]isoindole-1,3-dione
CID 156866954
2-(2,6-dioxopiperidin-3-yl)-5-[4-[1-(4-nitrophenyl)azetidin-3-yl]piperazin-1-yl]isoindole-1,3-dione
CID 166143157
5-[4-[4-(azetidin-3-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 170739397
1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidine-3-carbonitrile
CID 175765867
5-(3,9-diazaspiro[5.5]undecan-3-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;hydrochloride
CID 171705610
2-(2,6-dioxopiperidin-3-yl)-5-[4-(2-hydroxyethyl)piperazin-1-yl]isoindole-1,3-dione
CID 134414030
5-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 171406896
5-(4-benzhydrylpiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 171829291

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-(4-ethynylcyclohexyl)piperazin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-(4-ethynylcyclohexyl)piperazin-1-yl]isoindole-1,3-dione (CID 167459794) is 2-(2,6-dioxopiperidin-3-yl)-5-[4-(4-ethynylcyclohexyl)piperazin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[4-(4-ethynylcyclohexyl)piperazin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[4-(4-ethynylcyclohexyl)piperazin-1-yl]isoindole-1,3-dione is C#CC1CCC(N2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[4-(4-ethynylcyclohexyl)piperazin-1-yl]isoindole-1,3-dione?
The InChIKey is YHWUCJUOGQHOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-2-16-3-5-17(6-4-16)27-11-13-28(14-12-27)18-7-8-19-20(15-18)25(33)29(24(19)32)21-9-10-22(30)26-23(21)31/h1,7-8,15-17,21H,3-6,9-14H2,(H,26,30,31).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[4-(4-ethynylcyclohexyl)piperazin-1-yl]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-[4-(4-ethynylcyclohexyl)piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 448.52 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-5-[4-(4-ethynylcyclohexyl)piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 167459794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).