3-[4-[(2-azabicyclo[2.1.1]hexan-1-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C20H24N4O3 — CID 167714992

IUPAC3-[4-[(2-azabicyclo[2.1.1]hexan-1-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cccc(CNCC45CC(CN4)C5)c3C2=O)C(=O)N1
InChIInChI=1S/C20H24N4O3/c25-16-5-4-15(18(26)23-16)24-10-14-3-1-2-13(17(14)19(24)27)9-21-11-20-6-12(7-20)8-22-20/h1-3,12,15,21-22H,4-11H2,(H,23,25,26)
InChIKeyPPFKLAUJDGZDOK-UHFFFAOYSA-N
MW368.44 g/mol
LogP0.29
Rot. Bonds5

About 3-[4-[(2-azabicyclo[2.1.1]hexan-1-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[4-[(2-azabicyclo[2.1.1]hexan-1-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167714992) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 3-[4-[(2-azabicyclo[2.1.1]hexan-1-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[(2-azabicyclo[2.1.1]hexan-1-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167714992
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name3-[4-[(2-azabicyclo[2.1.1]hexan-1-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cccc(CNCC45CC(CN4)C5)c3C2=O)C(=O)N1
InChIInChI=1S/C20H24N4O3/c25-16-5-4-15(18(26)23-16)24-10-14-3-1-2-13(17(14)19(24)27)9-21-11-20-6-12(7-20)8-22-20/h1-3,12,15,21-22H,4-11H2,(H,23,25,26)
InChIKeyPPFKLAUJDGZDOK-UHFFFAOYSA-N
XLogP0.29
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 50.29
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-[4-[(3-azabicyclo[3.2.1]octan-1-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726213
3-[4-[[(3-ethylazetidin-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167720864
3-[4-[(2-azabicyclo[2.2.1]heptan-4-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717821
3-[4-[[[3-(methoxymethyl)azetidin-3-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733317
3-[4-[[(3-cyclopropylpyrrolidin-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715012
3-[4-[[[4-(aminomethyl)cyclohexyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722494
3-[3-oxo-4-[(2-piperidin-4-yloxyethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736328
3-[4-[(3-azabicyclo[3.2.1]octan-8-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723290
3-[4-[[(3-aminooxolan-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733746
3-[4-[[(2,2-dimethylpyrrolidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736631
3-[3-oxo-4-[(2-piperidin-3-ylethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732299
3-[4-[(5-azaspiro[2.3]hexan-2-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716755

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-azabicyclo[2.1.1]hexan-1-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[(2-azabicyclo[2.1.1]hexan-1-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167714992) is 3-[4-[(2-azabicyclo[2.1.1]hexan-1-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[(2-azabicyclo[2.1.1]hexan-1-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[(2-azabicyclo[2.1.1]hexan-1-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cccc(CNCC45CC(CN4)C5)c3C2=O)C(=O)N1.
What is the InChIKey of 3-[4-[(2-azabicyclo[2.1.1]hexan-1-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is PPFKLAUJDGZDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c25-16-5-4-15(18(26)23-16)24-10-14-3-1-2-13(17(14)19(24)27)9-21-11-20-6-12(7-20)8-22-20/h1-3,12,15,21-22H,4-11H2,(H,23,25,26).
What are the key properties of 3-[4-[(2-azabicyclo[2.1.1]hexan-1-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[4-[(2-azabicyclo[2.1.1]hexan-1-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 368.44 g/mol, XLogP of 0.29, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-azabicyclo[2.1.1]hexan-1-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167714992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).