3-[5-[(2-azabicyclo[2.2.2]octan-6-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C22H28N4O3 — CID 167724149

IUPAC3-[5-[(2-azabicyclo[2.2.2]octan-6-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(CNCC4CC5CCC4NC5)cc3C2=O)C(=O)N1
InChIInChI=1S/C22H28N4O3/c27-20-6-5-19(21(28)25-20)26-12-15-3-1-14(8-17(15)22(26)29)9-23-11-16-7-13-2-4-18(16)24-10-13/h1,3,8,13,16,18-19,23-24H,2,4-7,9-12H2,(H,25,27,28)
InChIKeyHCFRDBJVWPVFBQ-UHFFFAOYSA-N
MW396.49 g/mol
LogP0.93
Rot. Bonds5

About 3-[5-[(2-azabicyclo[2.2.2]octan-6-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[(2-azabicyclo[2.2.2]octan-6-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167724149) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 3-[5-[(2-azabicyclo[2.2.2]octan-6-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[(2-azabicyclo[2.2.2]octan-6-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167724149
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name3-[5-[(2-azabicyclo[2.2.2]octan-6-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(CNCC4CC5CCC4NC5)cc3C2=O)C(=O)N1
InChIInChI=1S/C22H28N4O3/c27-20-6-5-19(21(28)25-20)26-12-15-3-1-14(8-17(15)22(26)29)9-23-11-16-7-13-2-4-18(16)24-10-13/h1,3,8,13,16,18-19,23-24H,2,4-7,9-12H2,(H,25,27,28)
InChIKeyHCFRDBJVWPVFBQ-UHFFFAOYSA-N
XLogP0.93
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[[[(1S,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167720797
3-[5-[(6-azabicyclo[3.2.1]octan-8-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730761
3-[5-[[(4-methylpiperidin-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722415
3-[5-[[[(1S,4S,5R)-2-azabicyclo[2.1.1]hexan-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722386
3-[5-[[[(1R,4S)-4-aminocyclopent-2-en-1-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741464
3-[6-[(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721577
3-[5-[[[(1R,5R,6R)-3-azabicyclo[3.2.2]nonan-6-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727364
3-[5-[[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722996
3-[5-[(azepan-4-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715327
3-[5-[(2-azabicyclo[2.2.2]octan-1-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167729457
3-[5-[(3-azaspiro[5.5]undecan-9-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730885
3-[5-[(6-oxa-2-azaspiro[3.5]nonan-7-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742758

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2-azabicyclo[2.2.2]octan-6-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[(2-azabicyclo[2.2.2]octan-6-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167724149) is 3-[5-[(2-azabicyclo[2.2.2]octan-6-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[(2-azabicyclo[2.2.2]octan-6-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[(2-azabicyclo[2.2.2]octan-6-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3ccc(CNCC4CC5CCC4NC5)cc3C2=O)C(=O)N1.
What is the InChIKey of 3-[5-[(2-azabicyclo[2.2.2]octan-6-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is HCFRDBJVWPVFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c27-20-6-5-19(21(28)25-20)26-12-15-3-1-14(8-17(15)22(26)29)9-23-11-16-7-13-2-4-18(16)24-10-13/h1,3,8,13,16,18-19,23-24H,2,4-7,9-12H2,(H,25,27,28).
What are the key properties of 3-[5-[(2-azabicyclo[2.2.2]octan-6-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-[(2-azabicyclo[2.2.2]octan-6-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 396.49 g/mol, XLogP of 0.93, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2-azabicyclo[2.2.2]octan-6-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167724149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).