3-[3-oxo-4-[(2-piperidin-3-ylethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

C21H28N4O3 — CID 167732299

IUPAC3-[3-oxo-4-[(2-piperidin-3-ylethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cccc(CNCCC4CCCNC4)c3C2=O)C(=O)N1
InChIInChI=1S/C21H28N4O3/c26-18-7-6-17(20(27)24-18)25-13-16-5-1-4-15(19(16)21(25)28)12-23-10-8-14-3-2-9-22-11-14/h1,4-5,14,17,22-23H,2-3,6-13H2,(H,24,26,27)
InChIKeyGBLBISNVYCEDPV-UHFFFAOYSA-N
MW384.48 g/mol
LogP0.93
Rot. Bonds6

About 3-[3-oxo-4-[(2-piperidin-3-ylethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-4-[(2-piperidin-3-ylethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167732299) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 3-[3-oxo-4-[(2-piperidin-3-ylethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-4-[(2-piperidin-3-ylethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167732299
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name3-[3-oxo-4-[(2-piperidin-3-ylethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cccc(CNCCC4CCCNC4)c3C2=O)C(=O)N1
InChIInChI=1S/C21H28N4O3/c26-18-7-6-17(20(27)24-18)25-13-16-5-1-4-15(19(16)21(25)28)12-23-10-8-14-3-2-9-22-11-14/h1,4-5,14,17,22-23H,2-3,6-13H2,(H,24,26,27)
InChIKeyGBLBISNVYCEDPV-UHFFFAOYSA-N
XLogP0.93
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
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'}

Analyze 3-[3-oxo-4-[(2-piperidin-3-ylethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

3-[4-[(azepan-3-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716560
3-[3-oxo-4-[(3-pyrrolidin-2-ylpropylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723243
3-[3-oxo-4-[(2-piperidin-4-yloxyethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736328
3-[4-[[2-(4-methylpiperidin-4-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742262
3-[7-[[2-(azetidin-3-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742706
3-[4-[[[4-(aminomethyl)cyclohexyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722494
3-[4-[[methyl-[(3S)-piperidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726467
3-[4-[(2-azabicyclo[2.1.1]hexan-1-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714992
3-[4-[[(8-amino-8-methylnonyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724734
3-[3-oxo-4-[[(5-pyrrolidin-3-yl-1H-pyrazol-4-yl)methylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735839
3-[3-oxo-4-[[(3-pyrrolidin-3-ylcyclobutyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714727
3-[4-[[(4-methylpiperidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727852

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-4-[(2-piperidin-3-ylethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-4-[(2-piperidin-3-ylethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167732299) is 3-[3-oxo-4-[(2-piperidin-3-ylethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-4-[(2-piperidin-3-ylethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-4-[(2-piperidin-3-ylethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cccc(CNCCC4CCCNC4)c3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-4-[(2-piperidin-3-ylethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is GBLBISNVYCEDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c26-18-7-6-17(20(27)24-18)25-13-16-5-1-4-15(19(16)21(25)28)12-23-10-8-14-3-2-9-22-11-14/h1,4-5,14,17,22-23H,2-3,6-13H2,(H,24,26,27).
What are the key properties of 3-[3-oxo-4-[(2-piperidin-3-ylethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-4-[(2-piperidin-3-ylethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 384.48 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-[3-oxo-4-[(2-piperidin-3-ylethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167732299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).