3-[3-oxo-6-[[(2-piperidin-3-ylcyclopropyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

C22H28N4O3 — CID 167721435

IUPAC3-[3-oxo-6-[[(2-piperidin-3-ylcyclopropyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CNC4CC4C4CCCNC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C22H28N4O3/c27-20-6-5-19(21(28)25-20)26-12-15-8-13(3-4-16(15)22(26)29)10-24-18-9-17(18)14-2-1-7-23-11-14/h3-4,8,14,17-19,23-24H,1-2,5-7,9-12H2,(H,25,27,28)
InChIKeyOEGSZBKAKTZCRQ-UHFFFAOYSA-N
MW396.49 g/mol
LogP0.93
Rot. Bonds5

About 3-[3-oxo-6-[[(2-piperidin-3-ylcyclopropyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-6-[[(2-piperidin-3-ylcyclopropyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167721435) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 3-[3-oxo-6-[[(2-piperidin-3-ylcyclopropyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-6-[[(2-piperidin-3-ylcyclopropyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167721435
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name3-[3-oxo-6-[[(2-piperidin-3-ylcyclopropyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CNC4CC4C4CCCNC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C22H28N4O3/c27-20-6-5-19(21(28)25-20)26-12-15-8-13(3-4-16(15)22(26)29)10-24-18-9-17(18)14-2-1-7-23-11-14/h3-4,8,14,17-19,23-24H,1-2,5-7,9-12H2,(H,25,27,28)
InChIKeyOEGSZBKAKTZCRQ-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'}

Analyze 3-[3-oxo-6-[[(2-piperidin-3-ylcyclopropyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[6-[[[(3R,4S)-3-hydroxypiperidin-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736321
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,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-[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,4S)-4-fluoropyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718776
3-[6-[[[(1R,2R)-2-aminocyclopentyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724206
3-[3-oxo-5-[[[(3R)-piperidin-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740508
3-[6-[(7-azaspiro[3.5]nonan-9-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740267
3-[5-[(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733385
3-[6-[[[(2S,3R)-2-methylpyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722165
3-[6-[(4-azaspiro[2.5]octan-8-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736909
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

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-6-[[(2-piperidin-3-ylcyclopropyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-6-[[(2-piperidin-3-ylcyclopropyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167721435) is 3-[3-oxo-6-[[(2-piperidin-3-ylcyclopropyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-6-[[(2-piperidin-3-ylcyclopropyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-6-[[(2-piperidin-3-ylcyclopropyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(CNC4CC4C4CCCNC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-6-[[(2-piperidin-3-ylcyclopropyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is OEGSZBKAKTZCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c27-20-6-5-19(21(28)25-20)26-12-15-8-13(3-4-16(15)22(26)29)10-24-18-9-17(18)14-2-1-7-23-11-14/h3-4,8,14,17-19,23-24H,1-2,5-7,9-12H2,(H,25,27,28).
What are the key properties of 3-[3-oxo-6-[[(2-piperidin-3-ylcyclopropyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-6-[[(2-piperidin-3-ylcyclopropyl)amino]methyl]-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-[3-oxo-6-[[(2-piperidin-3-ylcyclopropyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167721435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).