3-[4-[[[(3aR,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C21H26N4O3 — CID 167733707

IUPAC3-[4-[[[(3aR,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cccc(CN[C@]45CCC[C@H]4CNC5)c3C2=O)C(=O)N1
InChIInChI=1S/C21H26N4O3/c26-17-7-6-16(19(27)24-17)25-11-14-4-1-3-13(18(14)20(25)28)9-23-21-8-2-5-15(21)10-22-12-21/h1,3-4,15-16,22-23H,2,5-12H2,(H,24,26,27)/t15-,16?,21-/m0/s1
InChIKeyUMCLHFDWSJHZCL-BTLCHPSKSA-N
MW382.46 g/mol
LogP0.68
Rot. Bonds4

About 3-[4-[[[(3aR,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[4-[[[(3aR,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167733707) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 3-[4-[[[(3aR,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[[[(3aR,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167733707
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name3-[4-[[[(3aR,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cccc(CN[C@]45CCC[C@H]4CNC5)c3C2=O)C(=O)N1
InChIInChI=1S/C21H26N4O3/c26-17-7-6-16(19(27)24-17)25-11-14-4-1-3-13(18(14)20(25)28)9-23-21-8-2-5-15(21)10-22-12-21/h1,3-4,15-16,22-23H,2,5-12H2,(H,24,26,27)/t15-,16?,21-/m0/s1
InChIKeyUMCLHFDWSJHZCL-BTLCHPSKSA-N
XLogP0.68
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-[[[(3aR,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

3-[4-[[(3-cyclopropylpyrrolidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734515
3-[4-[[(1-morpholin-2-ylcyclopropyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740932
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-(methoxymethyl)azetidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736092
3-[4-[(azepan-3-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716560
3-[4-[(5-oxa-8-azaspiro[3.5]nonan-6-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167725293
3-[3-oxo-4-[[(3-pyridin-2-ylazetidin-3-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716573
3-[3-oxo-4-[[[6-(trifluoromethyl)-2-azaspiro[3.3]heptan-6-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714578
3-[4-[[(3-cyclopropylpyrrolidin-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715012
3-[4-[(5-azaspiro[2.3]hexan-2-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716755
3-[4-(2,5-diazaspiro[3.6]decan-5-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167725921
3-[4-[(2-azabicyclo[2.2.1]heptan-4-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717821

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[[(3aR,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[[[(3aR,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167733707) is 3-[4-[[[(3aR,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[[[(3aR,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[[[(3aR,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cccc(CN[C@]45CCC[C@H]4CNC5)c3C2=O)C(=O)N1.
What is the InChIKey of 3-[4-[[[(3aR,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is UMCLHFDWSJHZCL-BTLCHPSKSA-N. The full InChI is InChI=1S/C21H26N4O3/c26-17-7-6-16(19(27)24-17)25-11-14-4-1-3-13(18(14)20(25)28)9-23-21-8-2-5-15(21)10-22-12-21/h1,3-4,15-16,22-23H,2,5-12H2,(H,24,26,27)/t15-,16?,21-/m0/s1.
What are the key properties of 3-[4-[[[(3aR,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[4-[[[(3aR,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 382.46 g/mol, XLogP of 0.68, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[[(3aR,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167733707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).