2-(2,6-dioxopiperidin-3-yl)-4-[[(4-piperazin-1-ylcyclohexyl)amino]methyl]isoindole-1,3-dione

C24H31N5O4 — CID 167725912

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[[(4-piperazin-1-ylcyclohexyl)amino]methyl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(CNC4CCC(N5CCNCC5)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C24H31N5O4/c30-20-9-8-19(22(31)27-20)29-23(32)18-3-1-2-15(21(18)24(29)33)14-26-16-4-6-17(7-5-16)28-12-10-25-11-13-28/h1-3,16-17,19,25-26H,4-14H2,(H,27,30,31)
InChIKeyWIWXNEHTEVISLB-UHFFFAOYSA-N
MW453.54 g/mol
LogP0.39
Rot. Bonds5

About 2-(2,6-dioxopiperidin-3-yl)-4-[[(4-piperazin-1-ylcyclohexyl)amino]methyl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[[(4-piperazin-1-ylcyclohexyl)amino]methyl]isoindole-1,3-dione (PubChem CID 167725912) has the molecular formula C24H31N5O4 and a molecular weight of 453.54 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[[(4-piperazin-1-ylcyclohexyl)amino]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[[(4-piperazin-1-ylcyclohexyl)amino]methyl]isoindole-1,3-dione
PubChem CID167725912
Molecular FormulaC24H31N5O4
Molecular Weight453.54 g/mol
Exact Mass453.24
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[[(4-piperazin-1-ylcyclohexyl)amino]methyl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(CNC4CCC(N5CCNCC5)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C24H31N5O4/c30-20-9-8-19(22(31)27-20)29-23(32)18-3-1-2-15(21(18)24(29)33)14-26-16-4-6-17(7-5-16)28-12-10-25-11-13-28/h1-3,16-17,19,25-26H,4-14H2,(H,27,30,31)
InChIKeyWIWXNEHTEVISLB-UHFFFAOYSA-N
XLogP0.39
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(2,6-dioxopiperidin-3-yl)-4-[[(4-piperazin-1-ylcyclohexyl)amino]methyl]isoindole-1,3-dione with MolForge

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Related Compounds

4-[(azocan-4-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167735849
4-[(5-azaspiro[2.5]octan-7-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167728988
4-[[(2,2-dimethylpiperidin-4-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167733732
4-[[(2-aminospiro[2.3]hexan-5-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167715111
2-(2,6-dioxopiperidin-3-yl)-4-[[[(1R,2S)-2-piperidin-4-ylcyclopropyl]amino]methyl]isoindole-1,3-dione
CID 167734806
4-[[[(1R,3R)-3-aminocyclohexyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167733853
4-[[[3-(aminomethyl)-3-fluorocyclobutyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167731967
4-[[[1-(azetidin-3-yl)-2-oxopyrrolidin-3-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167728596
4-[[[(1R,5S,6R)-6-amino-3-bicyclo[3.2.0]heptanyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167730533
4-[[(1-amino-2,2-difluorospiro[2.3]hexan-5-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167718189
4-[(5-azaspiro[3.4]octan-7-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167728604
4-(chloromethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 168870811

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[(4-piperazin-1-ylcyclohexyl)amino]methyl]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[(4-piperazin-1-ylcyclohexyl)amino]methyl]isoindole-1,3-dione (CID 167725912) is 2-(2,6-dioxopiperidin-3-yl)-4-[[(4-piperazin-1-ylcyclohexyl)amino]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[[(4-piperazin-1-ylcyclohexyl)amino]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[[(4-piperazin-1-ylcyclohexyl)amino]methyl]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(CNC4CCC(N5CCNCC5)CC4)c3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[[(4-piperazin-1-ylcyclohexyl)amino]methyl]isoindole-1,3-dione?
The InChIKey is WIWXNEHTEVISLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O4/c30-20-9-8-19(22(31)27-20)29-23(32)18-3-1-2-15(21(18)24(29)33)14-26-16-4-6-17(7-5-16)28-12-10-25-11-13-28/h1-3,16-17,19,25-26H,4-14H2,(H,27,30,31).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[[(4-piperazin-1-ylcyclohexyl)amino]methyl]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[[(4-piperazin-1-ylcyclohexyl)amino]methyl]isoindole-1,3-dione has a molecular weight of 453.54 g/mol, XLogP of 0.39, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-4-[[(4-piperazin-1-ylcyclohexyl)amino]methyl]isoindole-1,3-dione is sourced from PubChem (CID 167725912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).