4-(3,9-diazabicyclo[3.3.2]decan-3-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C22H26N4O4 — CID 167730385

IUPAC4-(3,9-diazabicyclo[3.3.2]decan-3-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(CN4CC5CCCC(C4)NC5)c3C2=O)C(=O)N1
InChIInChI=1S/C22H26N4O4/c27-18-8-7-17(20(28)24-18)26-21(29)16-6-2-4-14(19(16)22(26)30)11-25-10-13-3-1-5-15(12-25)23-9-13/h2,4,6,13,15,17,23H,1,3,5,7-12H2,(H,24,27,28)
InChIKeyIKOUKIJFMXSSGV-UHFFFAOYSA-N
MW410.47 g/mol
LogP0.66
Rot. Bonds3

About 4-(3,9-diazabicyclo[3.3.2]decan-3-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-(3,9-diazabicyclo[3.3.2]decan-3-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167730385) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 4-(3,9-diazabicyclo[3.3.2]decan-3-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-(3,9-diazabicyclo[3.3.2]decan-3-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID167730385
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name4-(3,9-diazabicyclo[3.3.2]decan-3-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(CN4CC5CCCC(C4)NC5)c3C2=O)C(=O)N1
InChIInChI=1S/C22H26N4O4/c27-18-8-7-17(20(28)24-18)26-21(29)16-6-2-4-14(19(16)22(26)30)11-25-10-13-3-1-5-15(12-25)23-9-13/h2,4,6,13,15,17,23H,1,3,5,7-12H2,(H,24,27,28)
InChIKeyIKOUKIJFMXSSGV-UHFFFAOYSA-N
XLogP0.66
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 50.66
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

4-[[3-(4-aminophenyl)azetidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167742236
4-[(4-amino-3,5-dimethylpiperidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167728924
4-[[3-(1-aminocyclopropyl)azetidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167727847
4-[[(1S,5S,6R)-6-amino-3-azabicyclo[3.2.2]nonan-3-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167728557
4-[(4-aminopiperidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167727971
4-[(3-cyclopentylpiperazin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167735165
4-[(3-amino-3-methylazetidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167742001
4-[[4-(3-bromopropyl)piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 168870834
2-(2,6-dioxopiperidin-3-yl)-4-[[3-(2-piperidin-3-ylethyl)piperidin-1-yl]methyl]isoindole-1,3-dione
CID 167735718
4-(chloromethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 168870811
4-[[3-(3-amino-2,2-dimethylpropyl)azetidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167740104
2-(2,6-dioxopiperidin-3-yl)-4-[[4-(4-piperidin-3-ylbutyl)piperazin-1-yl]methyl]isoindole-1,3-dione
CID 167719065

Frequently Asked Questions

What is the IUPAC name of 4-(3,9-diazabicyclo[3.3.2]decan-3-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-(3,9-diazabicyclo[3.3.2]decan-3-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167730385) is 4-(3,9-diazabicyclo[3.3.2]decan-3-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-(3,9-diazabicyclo[3.3.2]decan-3-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-(3,9-diazabicyclo[3.3.2]decan-3-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(CN4CC5CCCC(C4)NC5)c3C2=O)C(=O)N1.
What is the InChIKey of 4-(3,9-diazabicyclo[3.3.2]decan-3-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is IKOUKIJFMXSSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c27-18-8-7-17(20(28)24-18)26-21(29)16-6-2-4-14(19(16)22(26)30)11-25-10-13-3-1-5-15(12-25)23-9-13/h2,4,6,13,15,17,23H,1,3,5,7-12H2,(H,24,27,28).
What are the key properties of 4-(3,9-diazabicyclo[3.3.2]decan-3-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-(3,9-diazabicyclo[3.3.2]decan-3-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 410.47 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,9-diazabicyclo[3.3.2]decan-3-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167730385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).