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

C21H28N4O3 — CID 167726529

IUPAC3-[5-[[(2,2-dimethylpiperidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC1(C)NCCCC1NCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2
InChIInChI=1S/C21H28N4O3/c1-21(2)17(4-3-9-23-21)22-11-13-5-6-14-12-25(20(28)15(14)10-13)16-7-8-18(26)24-19(16)27/h5-6,10,16-17,22-23H,3-4,7-9,11-12H2,1-2H3,(H,24,26,27)
InChIKeyZZDCTXVKRAFRHL-UHFFFAOYSA-N
MW384.48 g/mol
LogP1.07
Rot. Bonds4

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

3-[5-[[(2,2-dimethylpiperidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167726529) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 3-[5-[[(2,2-dimethylpiperidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[[(2,2-dimethylpiperidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167726529
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name3-[5-[[(2,2-dimethylpiperidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC1(C)NCCCC1NCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2
InChIInChI=1S/C21H28N4O3/c1-21(2)17(4-3-9-23-21)22-11-13-5-6-14-12-25(20(28)15(14)10-13)16-7-8-18(26)24-19(16)27/h5-6,10,16-17,22-23H,3-4,7-9,11-12H2,1-2H3,(H,24,26,27)
InChIKeyZZDCTXVKRAFRHL-UHFFFAOYSA-N
XLogP1.07
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
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-[5-[[(2,2-dimethylpiperidin-3-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-[5-[(5-azaspiro[3.5]nonan-9-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167737887
3-[6-[(4-azaspiro[2.5]octan-8-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736909
3-[3-oxo-5-[[[(3R)-piperidin-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740508
5-[[(2,2-dimethylpiperidin-3-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167729966
3-[5-[[(3-amino-2,2,4,4-tetramethylcyclobutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718424
3-[5-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 118647025
3-[5-[(1-azaspiro[5.5]undecan-4-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717186
3-[5-[[[(1R,2S)-2-(aminomethyl)cyclobutyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167729444
3-[5-[[[(1S,5S,6R)-2-azabicyclo[3.2.0]heptan-6-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722071
3-[5-[(azepan-4-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715327
3-[3-oxo-5-[[(1-pyrrolidin-2-ylcyclopropyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741856
3-(3-oxo-5-propyl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 163614917

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(2,2-dimethylpiperidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[[(2,2-dimethylpiperidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167726529) is 3-[5-[[(2,2-dimethylpiperidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[[(2,2-dimethylpiperidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[[(2,2-dimethylpiperidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC1(C)NCCCC1NCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2.
What is the InChIKey of 3-[5-[[(2,2-dimethylpiperidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is ZZDCTXVKRAFRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-21(2)17(4-3-9-23-21)22-11-13-5-6-14-12-25(20(28)15(14)10-13)16-7-8-18(26)24-19(16)27/h5-6,10,16-17,22-23H,3-4,7-9,11-12H2,1-2H3,(H,24,26,27).
What are the key properties of 3-[5-[[(2,2-dimethylpiperidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-[[(2,2-dimethylpiperidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 384.48 g/mol, XLogP of 1.07, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[(2,2-dimethylpiperidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167726529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).