3-[4-[[[2-(aminomethyl)cyclopentyl]-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C21H28N4O3 — CID 167728016

IUPAC3-[4-[[[2-(aminomethyl)cyclopentyl]-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCN(Cc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2)C1CCCC1CN
InChIInChI=1S/C21H28N4O3/c1-24(16-7-3-4-13(16)10-22)11-14-5-2-6-15-12-25(21(28)19(14)15)17-8-9-18(26)23-20(17)27/h2,5-6,13,16-17H,3-4,7-12,22H2,1H3,(H,23,26,27)
InChIKeyAJKJEWKKLMWGJE-UHFFFAOYSA-N
MW384.48 g/mol
LogP1.01
Rot. Bonds5

About 3-[4-[[[2-(aminomethyl)cyclopentyl]-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[4-[[[2-(aminomethyl)cyclopentyl]-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167728016) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 3-[4-[[[2-(aminomethyl)cyclopentyl]-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[[[2-(aminomethyl)cyclopentyl]-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167728016
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name3-[4-[[[2-(aminomethyl)cyclopentyl]-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCN(Cc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2)C1CCCC1CN
InChIInChI=1S/C21H28N4O3/c1-24(16-7-3-4-13(16)10-22)11-14-5-2-6-15-12-25(21(28)19(14)15)17-8-9-18(26)23-20(17)27/h2,5-6,13,16-17H,3-4,7-12,22H2,1H3,(H,23,26,27)
InChIKeyAJKJEWKKLMWGJE-UHFFFAOYSA-N
XLogP1.01
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

3-[4-[[methyl-[(1R,2R)-2-(methylamino)cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727064
3-[4-[[(3-amino-2,2-dimethylpropyl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722806
3-[4-[[methyl-[(3S)-piperidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726467
3-[4-[[2-(aminomethyl)-N-methylanilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742172
3-[4-[[[(1S,4R,6R)-2-azabicyclo[2.2.1]heptan-6-yl]-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736571
3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714655
3-[4-[[azetidin-2-ylmethyl(methyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740680
3-[4-[[2-aminoethyl(2-hydroxypropyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731185
3-[4-[[2-aminoethyl(cyclopropylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731737
3-[4-[[methyl-(1-piperidin-2-ylcyclopropyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727127
3-[4-[[(2R)-2-(aminomethyl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727976
3-[4-[[[(1R,2R)-2-aminocyclopentyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714584

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[[2-(aminomethyl)cyclopentyl]-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[[[2-(aminomethyl)cyclopentyl]-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167728016) is 3-[4-[[[2-(aminomethyl)cyclopentyl]-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[[[2-(aminomethyl)cyclopentyl]-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[[[2-(aminomethyl)cyclopentyl]-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CN(Cc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2)C1CCCC1CN.
What is the InChIKey of 3-[4-[[[2-(aminomethyl)cyclopentyl]-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is AJKJEWKKLMWGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-24(16-7-3-4-13(16)10-22)11-14-5-2-6-15-12-25(21(28)19(14)15)17-8-9-18(26)23-20(17)27/h2,5-6,13,16-17H,3-4,7-12,22H2,1H3,(H,23,26,27).
What are the key properties of 3-[4-[[[2-(aminomethyl)cyclopentyl]-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[4-[[[2-(aminomethyl)cyclopentyl]-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 384.48 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[[2-(aminomethyl)cyclopentyl]-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167728016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).