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

C25H31N5O4 — CID 167091176

IUPAC2-(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
SMILESO=C1CCC(N2C(=O)c3ccc(N4CC5CN(CC6CCNCC6)CC5C4)cc3C2=O)C(=O)N1
InChIInChI=1S/C25H31N5O4/c31-22-4-3-21(23(32)27-22)30-24(33)19-2-1-18(9-20(19)25(30)34)29-13-16-11-28(12-17(16)14-29)10-15-5-7-26-8-6-15/h1-2,9,15-17,21,26H,3-8,10-14H2,(H,27,31,32)
InChIKeyOFAVMTHYMHECJB-UHFFFAOYSA-N
MW465.55 g/mol
LogP0.46
Rot. Bonds4

About 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

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 (PubChem CID 167091176) has the molecular formula C25H31N5O4 and a molecular weight of 465.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID167091176
Molecular FormulaC25H31N5O4
Molecular Weight465.55 g/mol
Exact Mass465.24
IUPAC Name2-(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
SMILESO=C1CCC(N2C(=O)c3ccc(N4CC5CN(CC6CCNCC6)CC5C4)cc3C2=O)C(=O)N1
InChIInChI=1S/C25H31N5O4/c31-22-4-3-21(23(32)27-22)30-24(33)19-2-1-18(9-20(19)25(30)34)29-13-16-11-28(12-17(16)14-29)10-15-5-7-26-8-6-15/h1-2,9,15-17,21,26H,3-8,10-14H2,(H,27,31,32)
InChIKeyOFAVMTHYMHECJB-UHFFFAOYSA-N
XLogP0.46
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-(piperidin-4-ylmethoxy)cyclohexyl]methyl]piperazin-1-yl]isoindole-1,3-dione
CID 165136505
2-[4-[[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]piperidin-1-yl]pyrimidine-5-carbaldehyde
CID 155219122
5-[6-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 176695021
2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione
CID 134413720
2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-(piperidin-4-ylmethyl)phenyl]methyl]piperidin-1-yl]isoindole-1,3-dione
CID 165137740
2-(2,6-dioxopiperidin-3-yl)-5-[3-[(4-methylpiperazin-1-yl)methyl]azetidin-1-yl]isoindole-1,3-dione
CID 156709683
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
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-(3-piperazin-1-ylazetidin-1-yl)isoindole-1,3-dione;ethane
CID 156709609
3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]propanal
CID 168740492
2-(2,6-dioxopiperidin-3-yl)-5-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]isoindole-1,3-dione
CID 146485030
5-(azetidin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 164846090

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1CCC(N2C(=O)c3ccc(N4CC5CN(CC6CCNCC6)CC5C4)cc3C2=O)C(=O)N1.
What is the InChIKey of 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?
The InChIKey is OFAVMTHYMHECJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4/c31-22-4-3-21(23(32)27-22)30-24(33)19-2-1-18(9-20(19)25(30)34)29-13-16-11-28(12-17(16)14-29)10-15-5-7-26-8-6-15/h1-2,9,15-17,21,26H,3-8,10-14H2,(H,27,31,32).
What are the key properties of 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?
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 has a molecular weight of 465.55 g/mol, XLogP of 0.46, 4 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-[2-(piperidin-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]isoindole-1,3-dione is sourced from PubChem (CID 167091176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).