3-[6-[[(2-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C22H28N4O3 — CID 167719037

IUPAC3-[6-[[(2-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC1C(NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC2CCC1N2
InChIInChI=1S/C22H28N4O3/c1-12-17-5-3-15(24-17)9-18(12)23-10-13-2-4-16-14(8-13)11-26(22(16)29)19-6-7-20(27)25-21(19)28/h2,4,8,12,15,17-19,23-24H,3,5-7,9-11H2,1H3,(H,25,27,28)
InChIKeyJSQVNNDQMFYXNS-UHFFFAOYSA-N
MW396.49 g/mol
LogP1.07
Rot. Bonds4

About 3-[6-[[(2-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[(2-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167719037) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 3-[6-[[(2-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[(2-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167719037
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name3-[6-[[(2-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC1C(NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC2CCC1N2
InChIInChI=1S/C22H28N4O3/c1-12-17-5-3-15(24-17)9-18(12)23-10-13-2-4-16-14(8-13)11-26(22(16)29)19-6-7-20(27)25-21(19)28/h2,4,8,12,15,17-19,23-24H,3,5-7,9-11H2,1H3,(H,25,27,28)
InChIKeyJSQVNNDQMFYXNS-UHFFFAOYSA-N
XLogP1.07
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[6-[[(2-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[6-[[[(2S,3R)-2-methylpyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722165
3-[6-[[[(2S)-2-bicyclo[2.2.2]octanyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168960626
3-[6-[[[(3R,4R)-4-hydroxypyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721659
3-[6-[[[(1R,2R)-2-aminocyclopentyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724206
3-[6-[[[(1R,2S)-2-methoxycyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168960686
3-[6-[[[3-(methylamino)cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733939
3-[6-[[[(3R,4S)-4-fluoropyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718776
3-[6-[[[(3R,4S)-3-hydroxypiperidin-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736321
3-[6-[[[(3aS,6aR)-5-amino-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717696
3-[6-[[[(1R,2R)-2-amino-4,4-difluorocyclopentyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727638
3-[6-[[[(1R,2S,6S,7R,8R)-4-azatricyclo[5.2.2.02,6]undecan-8-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728256
3-[3-oxo-6-[[(2-piperidin-3-ylcyclopropyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721435

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(2-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[(2-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167719037) is 3-[6-[[(2-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[(2-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[(2-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC1C(NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC2CCC1N2.
What is the InChIKey of 3-[6-[[(2-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is JSQVNNDQMFYXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-12-17-5-3-15(24-17)9-18(12)23-10-13-2-4-16-14(8-13)11-26(22(16)29)19-6-7-20(27)25-21(19)28/h2,4,8,12,15,17-19,23-24H,3,5-7,9-11H2,1H3,(H,25,27,28).
What are the key properties of 3-[6-[[(2-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[[(2-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 396.49 g/mol, XLogP of 1.07, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(2-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167719037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).