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

C20H28N4O3 — CID 167722806

IUPAC3-[4-[[(3-amino-2,2-dimethylpropyl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCN(Cc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2)CC(C)(C)CN
InChIInChI=1S/C20H28N4O3/c1-20(2,11-21)12-23(3)9-13-5-4-6-14-10-24(19(27)17(13)14)15-7-8-16(25)22-18(15)26/h4-6,15H,7-12,21H2,1-3H3,(H,22,25,26)
InChIKeyBKKZEAKBSORFQR-UHFFFAOYSA-N
MW372.47 g/mol
LogP0.86
Rot. Bonds6

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

3-[4-[[(3-amino-2,2-dimethylpropyl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167722806) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 3-[4-[[(3-amino-2,2-dimethylpropyl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[[(3-amino-2,2-dimethylpropyl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167722806
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name3-[4-[[(3-amino-2,2-dimethylpropyl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCN(Cc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2)CC(C)(C)CN
InChIInChI=1S/C20H28N4O3/c1-20(2,11-21)12-23(3)9-13-5-4-6-14-10-24(19(27)17(13)14)15-7-8-16(25)22-18(15)26/h4-6,15H,7-12,21H2,1-3H3,(H,22,25,26)
InChIKeyBKKZEAKBSORFQR-UHFFFAOYSA-N
XLogP0.86
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

3-[4-[[[2-(aminomethyl)cyclopentyl]-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728016
3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714655
3-[4-[[2-(aminomethyl)-N-methylanilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742172
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-[(3S)-piperidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726467
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-hydroxypyrrolidin-3-yl)methyl-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741567
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-[[(2-amino-2-methylbutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167739062
3-[4-[[methyl-(1-piperidin-2-ylcyclopropyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727127

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(3-amino-2,2-dimethylpropyl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[[(3-amino-2,2-dimethylpropyl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167722806) is 3-[4-[[(3-amino-2,2-dimethylpropyl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[[(3-amino-2,2-dimethylpropyl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[[(3-amino-2,2-dimethylpropyl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CN(Cc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2)CC(C)(C)CN.
What is the InChIKey of 3-[4-[[(3-amino-2,2-dimethylpropyl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is BKKZEAKBSORFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-20(2,11-21)12-23(3)9-13-5-4-6-14-10-24(19(27)17(13)14)15-7-8-16(25)22-18(15)26/h4-6,15H,7-12,21H2,1-3H3,(H,22,25,26).
What are the key properties of 3-[4-[[(3-amino-2,2-dimethylpropyl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[4-[[(3-amino-2,2-dimethylpropyl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 372.47 g/mol, XLogP of 0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(3-amino-2,2-dimethylpropyl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167722806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).