3-[6-[[2-(3-azabicyclo[3.2.0]heptan-1-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C22H28N4O3 — CID 167714894

IUPAC3-[6-[[2-(3-azabicyclo[3.2.0]heptan-1-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CNCCC45CCC4CNC5)ccc3C2=O)C(=O)N1
InChIInChI=1S/C22H28N4O3/c27-19-4-3-18(20(28)25-19)26-12-15-9-14(1-2-17(15)21(26)29)10-23-8-7-22-6-5-16(22)11-24-13-22/h1-2,9,16,18,23-24H,3-8,10-13H2,(H,25,27,28)
InChIKeyFJEVVBPBIUBVHR-UHFFFAOYSA-N
MW396.49 g/mol
LogP0.93
Rot. Bonds6

About 3-[6-[[2-(3-azabicyclo[3.2.0]heptan-1-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[2-(3-azabicyclo[3.2.0]heptan-1-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167714894) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 3-[6-[[2-(3-azabicyclo[3.2.0]heptan-1-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[2-(3-azabicyclo[3.2.0]heptan-1-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167714894
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name3-[6-[[2-(3-azabicyclo[3.2.0]heptan-1-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CNCCC45CCC4CNC5)ccc3C2=O)C(=O)N1
InChIInChI=1S/C22H28N4O3/c27-19-4-3-18(20(28)25-19)26-12-15-9-14(1-2-17(15)21(26)29)10-23-8-7-22-6-5-16(22)11-24-13-22/h1-2,9,16,18,23-24H,3-8,10-13H2,(H,25,27,28)
InChIKeyFJEVVBPBIUBVHR-UHFFFAOYSA-N
XLogP0.93
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[6-[[2-(ethylamino)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736726
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]formamide
CID 130219683
3-[3-oxo-6-[[(3-pyridin-4-ylazetidin-3-yl)methylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727324
3-[6-[[[1-(azetidin-3-ylmethyl)cyclopropyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731720
3-[5-[[2-(3-hydroxypiperidin-3-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167738568
3-[6-[[[3-(aminomethyl)phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730252
3-[6-[[[3-(methylaminomethyl)phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736958
3-[6-[[2-(3-aminopropoxy)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736385
3-[6-[[[2-(azetidin-3-yl)-2-hydroxyethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723126
3-[6-[[(2,2-dimethylazetidin-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724769
3-[6-[[[(3R,4R)-4-hydroxypyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721659
3-[3-oxo-6-[[[3-(trifluoromethyl)pyrrolidin-3-yl]methylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733921

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[2-(3-azabicyclo[3.2.0]heptan-1-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[2-(3-azabicyclo[3.2.0]heptan-1-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167714894) is 3-[6-[[2-(3-azabicyclo[3.2.0]heptan-1-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[2-(3-azabicyclo[3.2.0]heptan-1-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[2-(3-azabicyclo[3.2.0]heptan-1-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(CNCCC45CCC4CNC5)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[[2-(3-azabicyclo[3.2.0]heptan-1-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is FJEVVBPBIUBVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c27-19-4-3-18(20(28)25-19)26-12-15-9-14(1-2-17(15)21(26)29)10-23-8-7-22-6-5-16(22)11-24-13-22/h1-2,9,16,18,23-24H,3-8,10-13H2,(H,25,27,28).
What are the key properties of 3-[6-[[2-(3-azabicyclo[3.2.0]heptan-1-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[[2-(3-azabicyclo[3.2.0]heptan-1-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 396.49 g/mol, XLogP of 0.93, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[2-(3-azabicyclo[3.2.0]heptan-1-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167714894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).