5-[[2-(2-azabicyclo[3.1.1]heptan-1-yl)ethyl-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C23H28N4O4 — CID 167721043

IUPAC5-[[2-(2-azabicyclo[3.1.1]heptan-1-yl)ethyl-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCN(CCC12CC(CCN1)C2)Cc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C23H28N4O4/c1-26(9-7-23-11-15(12-23)6-8-24-23)13-14-2-3-16-17(10-14)22(31)27(21(16)30)18-4-5-19(28)25-20(18)29/h2-3,10,15,18,24H,4-9,11-13H2,1H3,(H,25,28,29)
InChIKeyHCWQBUQSVUBHBK-UHFFFAOYSA-N
MW424.50 g/mol
LogP1.05
Rot. Bonds6

About 5-[[2-(2-azabicyclo[3.1.1]heptan-1-yl)ethyl-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[[2-(2-azabicyclo[3.1.1]heptan-1-yl)ethyl-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167721043) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is 5-[[2-(2-azabicyclo[3.1.1]heptan-1-yl)ethyl-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[[2-(2-azabicyclo[3.1.1]heptan-1-yl)ethyl-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID167721043
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name5-[[2-(2-azabicyclo[3.1.1]heptan-1-yl)ethyl-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCN(CCC12CC(CCN1)C2)Cc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C23H28N4O4/c1-26(9-7-23-11-15(12-23)6-8-24-23)13-14-2-3-16-17(10-14)22(31)27(21(16)30)18-4-5-19(28)25-20(18)29/h2-3,10,15,18,24H,4-9,11-13H2,1H3,(H,25,28,29)
InChIKeyHCWQBUQSVUBHBK-UHFFFAOYSA-N
XLogP1.05
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
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

2-(2,6-dioxopiperidin-3-yl)-5-[[methyl-[3-(methylamino)propyl]amino]methyl]isoindole-1,3-dione
CID 167735217
5-[[2-(azetidin-3-yl)ethyl-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167724564
5-[[6-aminohexyl(methyl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167717770
5-[[[1-(aminomethyl)cyclopropyl]methyl-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167739389
2-(2,6-dioxopiperidin-3-yl)-5-[[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]methyl]isoindole-1,3-dione
CID 167720194
5-[[5-azaspiro[2.5]octan-8-yl(methyl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167728945
5-[[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167718447
5-[[[(2S)-1-aminopropan-2-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167739552
2-(2,6-dioxopiperidin-3-yl)-5-[(4-methylpiperazin-1-yl)methyl]isoindole-1,3-dione
CID 168872542
5-[[2,3-dihydro-1H-isoindol-4-ylmethyl(methyl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167715437
5-[(2-azabicyclo[2.2.1]heptan-1-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167727893
5-butyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 157474778

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2-azabicyclo[3.1.1]heptan-1-yl)ethyl-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[[2-(2-azabicyclo[3.1.1]heptan-1-yl)ethyl-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167721043) is 5-[[2-(2-azabicyclo[3.1.1]heptan-1-yl)ethyl-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[[2-(2-azabicyclo[3.1.1]heptan-1-yl)ethyl-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[[2-(2-azabicyclo[3.1.1]heptan-1-yl)ethyl-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CN(CCC12CC(CCN1)C2)Cc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 5-[[2-(2-azabicyclo[3.1.1]heptan-1-yl)ethyl-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is HCWQBUQSVUBHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-26(9-7-23-11-15(12-23)6-8-24-23)13-14-2-3-16-17(10-14)22(31)27(21(16)30)18-4-5-19(28)25-20(18)29/h2-3,10,15,18,24H,4-9,11-13H2,1H3,(H,25,28,29).
What are the key properties of 5-[[2-(2-azabicyclo[3.1.1]heptan-1-yl)ethyl-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[[2-(2-azabicyclo[3.1.1]heptan-1-yl)ethyl-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 424.50 g/mol, XLogP of 1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2-azabicyclo[3.1.1]heptan-1-yl)ethyl-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167721043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).