2-(2,6-dioxopiperidin-3-yl)-5-[(3-pyrrolidin-2-ylpiperidin-1-yl)methyl]isoindole-1,3-dione

C23H28N4O4 — CID 167736784

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-[(3-pyrrolidin-2-ylpiperidin-1-yl)methyl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(CN4CCCC(C5CCCN5)C4)cc3C2=O)C(=O)N1
InChIInChI=1S/C23H28N4O4/c28-20-8-7-19(21(29)25-20)27-22(30)16-6-5-14(11-17(16)23(27)31)12-26-10-2-3-15(13-26)18-4-1-9-24-18/h5-6,11,15,18-19,24H,1-4,7-10,12-13H2,(H,25,28,29)
InChIKeyYDPQRKUNCHXPFT-UHFFFAOYSA-N
MW424.50 g/mol
LogP1.05
Rot. Bonds4

About 2-(2,6-dioxopiperidin-3-yl)-5-[(3-pyrrolidin-2-ylpiperidin-1-yl)methyl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[(3-pyrrolidin-2-ylpiperidin-1-yl)methyl]isoindole-1,3-dione (PubChem CID 167736784) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[(3-pyrrolidin-2-ylpiperidin-1-yl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-[(3-pyrrolidin-2-ylpiperidin-1-yl)methyl]isoindole-1,3-dione
PubChem CID167736784
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-[(3-pyrrolidin-2-ylpiperidin-1-yl)methyl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(CN4CCCC(C5CCCN5)C4)cc3C2=O)C(=O)N1
InChIInChI=1S/C23H28N4O4/c28-20-8-7-19(21(29)25-20)27-22(30)16-6-5-14(11-17(16)23(27)31)12-26-10-2-3-15(13-26)18-4-1-9-24-18/h5-6,11,15,18-19,24H,1-4,7-10,12-13H2,(H,25,28,29)
InChIKeyYDPQRKUNCHXPFT-UHFFFAOYSA-N
XLogP1.05
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(3,4,4a,5,6,7,8,8a-octahydro-2H-1,5-naphthyridin-1-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167736723
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-[[(4aR,8aS)-3-oxo-1,2,4,4a,5,7,8,8a-octahydropyrido[3,4-b]pyrazin-6-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167736404
2-(2,6-dioxopiperidin-3-yl)-5-(imidazolidin-1-ylmethyl)isoindole-1,3-dione
CID 167715877
5-[[3-(difluoromethyl)piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167721823
2-(2,6-dioxopiperidin-3-yl)-5-[[3-(2-hydroxyethylamino)piperidin-1-yl]methyl]isoindole-1,3-dione
CID 167741004
5-[(3-aminoazetidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167733813
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-[(2-piperidin-4-ylpyrrolidin-1-yl)methyl]isoindole-1,3-dione
CID 167720796
5-[(6-amino-3-azabicyclo[3.2.0]heptan-3-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167726003
2-(2,6-dioxopiperidin-3-yl)-5-[[3-(piperazin-1-ylmethyl)azetidin-1-yl]methyl]isoindole-1,3-dione
CID 167730880

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[(3-pyrrolidin-2-ylpiperidin-1-yl)methyl]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[(3-pyrrolidin-2-ylpiperidin-1-yl)methyl]isoindole-1,3-dione (CID 167736784) is 2-(2,6-dioxopiperidin-3-yl)-5-[(3-pyrrolidin-2-ylpiperidin-1-yl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[(3-pyrrolidin-2-ylpiperidin-1-yl)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[(3-pyrrolidin-2-ylpiperidin-1-yl)methyl]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(CN4CCCC(C5CCCN5)C4)cc3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[(3-pyrrolidin-2-ylpiperidin-1-yl)methyl]isoindole-1,3-dione?
The InChIKey is YDPQRKUNCHXPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4/c28-20-8-7-19(21(29)25-20)27-22(30)16-6-5-14(11-17(16)23(27)31)12-26-10-2-3-15(13-26)18-4-1-9-24-18/h5-6,11,15,18-19,24H,1-4,7-10,12-13H2,(H,25,28,29).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[(3-pyrrolidin-2-ylpiperidin-1-yl)methyl]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-[(3-pyrrolidin-2-ylpiperidin-1-yl)methyl]isoindole-1,3-dione has a molecular weight of 424.50 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-5-[(3-pyrrolidin-2-ylpiperidin-1-yl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 167736784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).