3-[5-[[azetidin-3-yl(oxan-4-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C23H30N4O4 — CID 167724861

IUPAC3-[5-[[azetidin-3-yl(oxan-4-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(CN(CC4CCOCC4)C4CNC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C23H30N4O4/c28-21-4-3-20(22(29)25-21)27-14-17-2-1-16(9-19(17)23(27)30)13-26(18-10-24-11-18)12-15-5-7-31-8-6-15/h1-2,9,15,18,20,24H,3-8,10-14H2,(H,25,28,29)
InChIKeyAGSCYOSIZJPGLR-UHFFFAOYSA-N
MW426.52 g/mol
LogP0.65
Rot. Bonds6

About 3-[5-[[azetidin-3-yl(oxan-4-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[[azetidin-3-yl(oxan-4-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167724861) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is 3-[5-[[azetidin-3-yl(oxan-4-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[[azetidin-3-yl(oxan-4-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167724861
Molecular FormulaC23H30N4O4
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC Name3-[5-[[azetidin-3-yl(oxan-4-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(CN(CC4CCOCC4)C4CNC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C23H30N4O4/c28-21-4-3-20(22(29)25-21)27-14-17-2-1-16(9-19(17)23(27)30)13-26(18-10-24-11-18)12-15-5-7-31-8-6-15/h1-2,9,15,18,20,24H,3-8,10-14H2,(H,25,28,29)
InChIKeyAGSCYOSIZJPGLR-UHFFFAOYSA-N
XLogP0.65
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[5-[[azetidin-3-yl(oxan-4-ylmethyl)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-[[azetidin-3-yl(cyclopropyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716963
3-[5-[[oxetan-3-yl(piperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740093
3-[5-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 118647025
3-[5-[[(2R,6S)-2,6-dimethylpiperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167729954
3-[6-[[ethyl(pyrrolidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730083
3-[5-[(3-amino-8-oxa-1-azaspiro[4.5]decan-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734853
3-(3-oxo-5-propyl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 163614917
(3R)-3-(3-oxo-5-propyl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 174302674
3-[5-(3,7-diazabicyclo[3.3.1]nonan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742520
3-[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717842
3-[6-[[methyl-[(3S)-pyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735068
3-[5-[(3-aminoazetidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734218

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[azetidin-3-yl(oxan-4-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[[azetidin-3-yl(oxan-4-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167724861) is 3-[5-[[azetidin-3-yl(oxan-4-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[[azetidin-3-yl(oxan-4-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[[azetidin-3-yl(oxan-4-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3ccc(CN(CC4CCOCC4)C4CNC4)cc3C2=O)C(=O)N1.
What is the InChIKey of 3-[5-[[azetidin-3-yl(oxan-4-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is AGSCYOSIZJPGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4/c28-21-4-3-20(22(29)25-21)27-14-17-2-1-16(9-19(17)23(27)30)13-26(18-10-24-11-18)12-15-5-7-31-8-6-15/h1-2,9,15,18,20,24H,3-8,10-14H2,(H,25,28,29).
What are the key properties of 3-[5-[[azetidin-3-yl(oxan-4-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-[[azetidin-3-yl(oxan-4-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 426.52 g/mol, XLogP of 0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[azetidin-3-yl(oxan-4-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167724861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).