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

C22H28N4O4 — CID 167729217

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-[[(2-methyl-2-pyrrolidin-2-ylpropyl)amino]methyl]isoindole-1,3-dione
SMILESCC(C)(CNCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O)C1CCCN1
InChIInChI=1S/C22H28N4O4/c1-22(2,17-4-3-9-24-17)12-23-11-13-5-6-14-15(10-13)21(30)26(20(14)29)16-7-8-18(27)25-19(16)28/h5-6,10,16-17,23-24H,3-4,7-9,11-12H2,1-2H3,(H,25,27,28)
InChIKeyVDRJAXICKWSTEE-UHFFFAOYSA-N
MW412.49 g/mol
LogP0.96
Rot. Bonds6

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

2-(2,6-dioxopiperidin-3-yl)-5-[[(2-methyl-2-pyrrolidin-2-ylpropyl)amino]methyl]isoindole-1,3-dione (PubChem CID 167729217) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[[(2-methyl-2-pyrrolidin-2-ylpropyl)amino]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-[[(2-methyl-2-pyrrolidin-2-ylpropyl)amino]methyl]isoindole-1,3-dione
PubChem CID167729217
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-[[(2-methyl-2-pyrrolidin-2-ylpropyl)amino]methyl]isoindole-1,3-dione
SMILESCC(C)(CNCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O)C1CCCN1
InChIInChI=1S/C22H28N4O4/c1-22(2,17-4-3-9-24-17)12-23-11-13-5-6-14-15(10-13)21(30)26(20(14)29)16-7-8-18(27)25-19(16)28/h5-6,10,16-17,23-24H,3-4,7-9,11-12H2,1-2H3,(H,25,27,28)
InChIKeyVDRJAXICKWSTEE-UHFFFAOYSA-N
XLogP0.96
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[[(3-amino-2-hydroxy-2-methylpropyl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167729863
5-[[[2,2-difluoro-3-(methylamino)propyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167718087
5-[[(4-amino-2-methylbutan-2-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167737722
5-[[(3-aminophenyl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167738128
5-[[(4-amino-4-methylpentyl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167716317
5-[[(2,2-dimethylpiperidin-3-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167729966
2-(2,6-dioxopiperidin-3-yl)-5-[(piperidin-3-ylamino)methyl]isoindole-1,3-dione
CID 167728092
5-[[(3-aminooxetan-3-yl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167731483
5-[[[(2R)-2-amino-3-methylbutyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167728846
2-(2,6-dioxopiperidin-3-yl)-5-[[2-(4-methylpiperidin-4-yl)ethylamino]methyl]isoindole-1,3-dione
CID 167715625
5-[[[(1R,2R)-2-aminocyclobutyl]methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167738259
5-[(2-azabicyclo[2.2.1]heptan-4-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167724756

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[[(2-methyl-2-pyrrolidin-2-ylpropyl)amino]methyl]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[[(2-methyl-2-pyrrolidin-2-ylpropyl)amino]methyl]isoindole-1,3-dione (CID 167729217) is 2-(2,6-dioxopiperidin-3-yl)-5-[[(2-methyl-2-pyrrolidin-2-ylpropyl)amino]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[[(2-methyl-2-pyrrolidin-2-ylpropyl)amino]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[[(2-methyl-2-pyrrolidin-2-ylpropyl)amino]methyl]isoindole-1,3-dione is CC(C)(CNCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O)C1CCCN1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[[(2-methyl-2-pyrrolidin-2-ylpropyl)amino]methyl]isoindole-1,3-dione?
The InChIKey is VDRJAXICKWSTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-22(2,17-4-3-9-24-17)12-23-11-13-5-6-14-15(10-13)21(30)26(20(14)29)16-7-8-18(27)25-19(16)28/h5-6,10,16-17,23-24H,3-4,7-9,11-12H2,1-2H3,(H,25,27,28).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[[(2-methyl-2-pyrrolidin-2-ylpropyl)amino]methyl]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-[[(2-methyl-2-pyrrolidin-2-ylpropyl)amino]methyl]isoindole-1,3-dione has a molecular weight of 412.49 g/mol, XLogP of 0.96, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-5-[[(2-methyl-2-pyrrolidin-2-ylpropyl)amino]methyl]isoindole-1,3-dione is sourced from PubChem (CID 167729217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).