3-[6-[[3-azabicyclo[3.2.1]octan-1-yl(methyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C22H28N4O3 — CID 167732028

IUPAC3-[6-[[3-azabicyclo[3.2.1]octan-1-yl(methyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCN(Cc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O)C12CCC(CNC1)C2
InChIInChI=1S/C22H28N4O3/c1-25(22-7-6-15(9-22)10-23-13-22)11-14-2-3-17-16(8-14)12-26(21(17)29)18-4-5-19(27)24-20(18)28/h2-3,8,15,18,23H,4-7,9-13H2,1H3,(H,24,27,28)
InChIKeySERXQLBUECWXDA-UHFFFAOYSA-N
MW396.49 g/mol
LogP1.02
Rot. Bonds4

About 3-[6-[[3-azabicyclo[3.2.1]octan-1-yl(methyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[3-azabicyclo[3.2.1]octan-1-yl(methyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167732028) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 3-[6-[[3-azabicyclo[3.2.1]octan-1-yl(methyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[3-azabicyclo[3.2.1]octan-1-yl(methyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167732028
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name3-[6-[[3-azabicyclo[3.2.1]octan-1-yl(methyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCN(Cc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O)C12CCC(CNC1)C2
InChIInChI=1S/C22H28N4O3/c1-25(22-7-6-15(9-22)10-23-13-22)11-14-2-3-17-16(8-14)12-26(21(17)29)18-4-5-19(27)24-20(18)28/h2-3,8,15,18,23H,4-7,9-13H2,1H3,(H,24,27,28)
InChIKeySERXQLBUECWXDA-UHFFFAOYSA-N
XLogP1.02
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[[methyl-[(3S)-pyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735068
3-[6-[[(4-hydroxypiperidin-3-yl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727319
3-[6-[[ethyl(pyrrolidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730083
3-[6-[[(4-aminocyclohexyl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728903
3-[6-[[(3aR,6aS)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731318
3-[6-(3,7-diazatricyclo[3.3.2.01,5]decan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735016
3-[6-[(2-azaspiro[3.4]octan-5-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727131
3-[6-[[5-aminopentyl(methyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726969
3-[5-[(3-azabicyclo[3.2.1]octan-1-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735494
3-[6-[(1-bicyclo[2.2.1]heptanylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168960696
3-[6-[[(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716932
3-[6-[[(2,2-dimethylazetidin-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724769

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[3-azabicyclo[3.2.1]octan-1-yl(methyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[3-azabicyclo[3.2.1]octan-1-yl(methyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167732028) is 3-[6-[[3-azabicyclo[3.2.1]octan-1-yl(methyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[3-azabicyclo[3.2.1]octan-1-yl(methyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[3-azabicyclo[3.2.1]octan-1-yl(methyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CN(Cc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O)C12CCC(CNC1)C2.
What is the InChIKey of 3-[6-[[3-azabicyclo[3.2.1]octan-1-yl(methyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is SERXQLBUECWXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-25(22-7-6-15(9-22)10-23-13-22)11-14-2-3-17-16(8-14)12-26(21(17)29)18-4-5-19(27)24-20(18)28/h2-3,8,15,18,23H,4-7,9-13H2,1H3,(H,24,27,28).
What are the key properties of 3-[6-[[3-azabicyclo[3.2.1]octan-1-yl(methyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[[3-azabicyclo[3.2.1]octan-1-yl(methyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 396.49 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[3-azabicyclo[3.2.1]octan-1-yl(methyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167732028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).