3-[4-[[5-(aminomethyl)-2,2-dimethylmorpholin-4-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C21H28N4O4 — CID 167731224

IUPAC3-[4-[[5-(aminomethyl)-2,2-dimethylmorpholin-4-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC1(C)CN(Cc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3)C(CN)CO1
InChIInChI=1S/C21H28N4O4/c1-21(2)12-24(15(8-22)11-29-21)9-13-4-3-5-14-10-25(20(28)18(13)14)16-6-7-17(26)23-19(16)27/h3-5,15-16H,6-12,22H2,1-2H3,(H,23,26,27)
InChIKeyVULUNXPYWNIWHR-UHFFFAOYSA-N
MW400.48 g/mol
LogP0.39
Rot. Bonds4

About 3-[4-[[5-(aminomethyl)-2,2-dimethylmorpholin-4-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[4-[[5-(aminomethyl)-2,2-dimethylmorpholin-4-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167731224) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is 3-[4-[[5-(aminomethyl)-2,2-dimethylmorpholin-4-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[[5-(aminomethyl)-2,2-dimethylmorpholin-4-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167731224
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name3-[4-[[5-(aminomethyl)-2,2-dimethylmorpholin-4-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC1(C)CN(Cc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3)C(CN)CO1
InChIInChI=1S/C21H28N4O4/c1-21(2)12-24(15(8-22)11-29-21)9-13-4-3-5-14-10-25(20(28)18(13)14)16-6-7-17(26)23-19(16)27/h3-5,15-16H,6-12,22H2,1-2H3,(H,23,26,27)
InChIKeyVULUNXPYWNIWHR-UHFFFAOYSA-N
XLogP0.39
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[4-[[5-(aminomethyl)-2,2-dimethylmorpholin-4-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[[(2S)-2-(aminomethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730427
3-[4-[[(2R)-2-(aminomethyl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727976
3-[4-[[(2S,4R)-2-(aminomethyl)-4-methoxypiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724297
3-[4-[[(2S,4S)-2-(aminomethyl)-4-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722536
3-[4-[[(3aR,6aS)-6a-(aminomethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167720511
3-[4-[[5-(aminomethyl)-6-azaspiro[3.4]octan-6-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167725679
3-[4-[[(2S,3R)-2,3-dimethylpiperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734754
3-[4-[[(1S,5R)-1-(aminomethyl)-3-azabicyclo[3.2.0]heptan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715457
3-[3-oxo-4-[(3-piperidin-2-ylmorpholin-4-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741832
3-[4-[[2-(3-aminopropyl)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727960
3-[4-[[1-(aminomethyl)-2-azabicyclo[3.2.0]heptan-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167725502
3-[4-[[[2-(aminomethyl)cyclopentyl]-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728016

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-(aminomethyl)-2,2-dimethylmorpholin-4-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[[5-(aminomethyl)-2,2-dimethylmorpholin-4-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167731224) is 3-[4-[[5-(aminomethyl)-2,2-dimethylmorpholin-4-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[[5-(aminomethyl)-2,2-dimethylmorpholin-4-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[[5-(aminomethyl)-2,2-dimethylmorpholin-4-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC1(C)CN(Cc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3)C(CN)CO1.
What is the InChIKey of 3-[4-[[5-(aminomethyl)-2,2-dimethylmorpholin-4-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is VULUNXPYWNIWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-21(2)12-24(15(8-22)11-29-21)9-13-4-3-5-14-10-25(20(28)18(13)14)16-6-7-17(26)23-19(16)27/h3-5,15-16H,6-12,22H2,1-2H3,(H,23,26,27).
What are the key properties of 3-[4-[[5-(aminomethyl)-2,2-dimethylmorpholin-4-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[4-[[5-(aminomethyl)-2,2-dimethylmorpholin-4-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 400.48 g/mol, XLogP of 0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-(aminomethyl)-2,2-dimethylmorpholin-4-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167731224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).