2-(2,6-dioxopiperidin-3-yl)-4-[[[1-(piperazine-1-carbonyl)cyclohexyl]amino]methyl]isoindole-1,3-dione

C25H31N5O5 — CID 167736049

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[[[1-(piperazine-1-carbonyl)cyclohexyl]amino]methyl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(CNC4(C(=O)N5CCNCC5)CCCCC4)c3C2=O)C(=O)N1
InChIInChI=1S/C25H31N5O5/c31-19-8-7-18(21(32)28-19)30-22(33)17-6-4-5-16(20(17)23(30)34)15-27-25(9-2-1-3-10-25)24(35)29-13-11-26-12-14-29/h4-6,18,26-27H,1-3,7-15H2,(H,28,31,32)
InChIKeyROHDKXMNJXTQIE-UHFFFAOYSA-N
MW481.55 g/mol
LogP0.31
Rot. Bonds5

About 2-(2,6-dioxopiperidin-3-yl)-4-[[[1-(piperazine-1-carbonyl)cyclohexyl]amino]methyl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[[[1-(piperazine-1-carbonyl)cyclohexyl]amino]methyl]isoindole-1,3-dione (PubChem CID 167736049) has the molecular formula C25H31N5O5 and a molecular weight of 481.55 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[[[1-(piperazine-1-carbonyl)cyclohexyl]amino]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[[[1-(piperazine-1-carbonyl)cyclohexyl]amino]methyl]isoindole-1,3-dione
PubChem CID167736049
Molecular FormulaC25H31N5O5
Molecular Weight481.55 g/mol
Exact Mass481.23
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[[[1-(piperazine-1-carbonyl)cyclohexyl]amino]methyl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(CNC4(C(=O)N5CCNCC5)CCCCC4)c3C2=O)C(=O)N1
InChIInChI=1S/C25H31N5O5/c31-19-8-7-18(21(32)28-19)30-22(33)17-6-4-5-16(20(17)23(30)34)15-27-25(9-2-1-3-10-25)24(35)29-13-11-26-12-14-29/h4-6,18,26-27H,1-3,7-15H2,(H,28,31,32)
InChIKeyROHDKXMNJXTQIE-UHFFFAOYSA-N
XLogP0.31
TPSA127.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 50.31
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-[[[1-(piperazine-1-carbonyl)cyclohexyl]amino]methyl]isoindole-1,3-dione with MolForge

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Related Compounds

3-[3-oxo-4-[[[1-(piperazine-1-carbonyl)cyclohexyl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167737907
2-(2,6-dioxopiperidin-3-yl)-4-[[[4-(hydroxymethyl)piperidin-4-yl]amino]methyl]isoindole-1,3-dione
CID 167738667
2-(2,6-dioxopiperidin-3-yl)-4-[[[1-(4-hydroxypiperidin-4-yl)cyclopropyl]amino]methyl]isoindole-1,3-dione
CID 167741601
4-[(4-azabicyclo[5.1.0]octan-1-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167721124
2-(2,6-dioxopiperidin-3-yl)-4-[[4-(piperazine-1-carbonyl)piperidin-1-yl]methyl]isoindole-1,3-dione
CID 167719281
2-(2,6-dioxopiperidin-3-yl)-4-[[[3-(methoxymethyl)piperidin-3-yl]amino]methyl]isoindole-1,3-dione
CID 167735671
2-(2,6-dioxopiperidin-3-yl)-4-[[(4-piperazin-1-ylcyclohexyl)amino]methyl]isoindole-1,3-dione
CID 167725912
N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]cyclopropanecarboxamide
CID 10155135
4-[(azocan-4-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167735849
4-[(7,7-dimethyl-1,4-diazepan-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167717168
4-[(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167719403
4-[(3-azaspiro[5.5]undecan-9-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167727973

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[[1-(piperazine-1-carbonyl)cyclohexyl]amino]methyl]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[[1-(piperazine-1-carbonyl)cyclohexyl]amino]methyl]isoindole-1,3-dione (CID 167736049) is 2-(2,6-dioxopiperidin-3-yl)-4-[[[1-(piperazine-1-carbonyl)cyclohexyl]amino]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[[[1-(piperazine-1-carbonyl)cyclohexyl]amino]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[[[1-(piperazine-1-carbonyl)cyclohexyl]amino]methyl]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(CNC4(C(=O)N5CCNCC5)CCCCC4)c3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[[[1-(piperazine-1-carbonyl)cyclohexyl]amino]methyl]isoindole-1,3-dione?
The InChIKey is ROHDKXMNJXTQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O5/c31-19-8-7-18(21(32)28-19)30-22(33)17-6-4-5-16(20(17)23(30)34)15-27-25(9-2-1-3-10-25)24(35)29-13-11-26-12-14-29/h4-6,18,26-27H,1-3,7-15H2,(H,28,31,32).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[[[1-(piperazine-1-carbonyl)cyclohexyl]amino]methyl]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[[[1-(piperazine-1-carbonyl)cyclohexyl]amino]methyl]isoindole-1,3-dione has a molecular weight of 481.55 g/mol, XLogP of 0.31, 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-[[[1-(piperazine-1-carbonyl)cyclohexyl]amino]methyl]isoindole-1,3-dione is sourced from PubChem (CID 167736049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).