3-[3-oxo-5-[(1-piperidin-2-ylethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

C21H28N4O3 — CID 167742052

IUPAC3-[3-oxo-5-[(1-piperidin-2-ylethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(NCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2)C1CCCCN1
InChIInChI=1S/C21H28N4O3/c1-13(17-4-2-3-9-22-17)23-11-14-5-6-15-12-25(21(28)16(15)10-14)18-7-8-19(26)24-20(18)27/h5-6,10,13,17-18,22-23H,2-4,7-9,11-12H2,1H3,(H,24,26,27)
InChIKeyAZYRKLINMUUXTD-UHFFFAOYSA-N
MW384.48 g/mol
LogP1.07
Rot. Bonds5

About 3-[3-oxo-5-[(1-piperidin-2-ylethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-5-[(1-piperidin-2-ylethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167742052) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 3-[3-oxo-5-[(1-piperidin-2-ylethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-5-[(1-piperidin-2-ylethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167742052
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name3-[3-oxo-5-[(1-piperidin-2-ylethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(NCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2)C1CCCCN1
InChIInChI=1S/C21H28N4O3/c1-13(17-4-2-3-9-22-17)23-11-14-5-6-15-12-25(21(28)16(15)10-14)18-7-8-19(26)24-20(18)27/h5-6,10,13,17-18,22-23H,2-4,7-9,11-12H2,1H3,(H,24,26,27)
InChIKeyAZYRKLINMUUXTD-UHFFFAOYSA-N
XLogP1.07
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[3-oxo-5-[(1-piperidin-2-ylethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[5-[[1-(methylamino)propan-2-ylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733544
3-[5-[[1-(3-hydroxypyrrolidin-3-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721096
3-[5-[[1-(4-hydroxypiperidin-4-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735807
3-[5-[[[(1R)-2-amino-1-cyclohexylethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728672
3-[5-[[2-(2-hydroxypropylamino)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732964
3-[5-[[[4-(2-aminopropyl)phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723315
3-[5-[[(2-amino-1-cyclopropylethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727087
3-[3-oxo-5-[[(1-pyrrolidin-2-ylcyclopropyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741856
3-[5-[[(2,2-dimethylpiperidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726529
3-[5-[[(4-amino-1-phenylpentan-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734160
3-[5-[[(1-amino-2,3-dimethylbutan-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732884
3-[3-oxo-5-[[[(3R)-piperidin-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740508

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-5-[(1-piperidin-2-ylethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-5-[(1-piperidin-2-ylethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167742052) is 3-[3-oxo-5-[(1-piperidin-2-ylethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-5-[(1-piperidin-2-ylethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-5-[(1-piperidin-2-ylethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is CC(NCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2)C1CCCCN1.
What is the InChIKey of 3-[3-oxo-5-[(1-piperidin-2-ylethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is AZYRKLINMUUXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-13(17-4-2-3-9-22-17)23-11-14-5-6-15-12-25(21(28)16(15)10-14)18-7-8-19(26)24-20(18)27/h5-6,10,13,17-18,22-23H,2-4,7-9,11-12H2,1H3,(H,24,26,27).
What are the key properties of 3-[3-oxo-5-[(1-piperidin-2-ylethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-5-[(1-piperidin-2-ylethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 384.48 g/mol, XLogP of 1.07, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-5-[(1-piperidin-2-ylethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167742052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).