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

C23H25N5O3 — CID 167727324

IUPAC3-[3-oxo-6-[[(3-pyridin-4-ylazetidin-3-yl)methylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CNCC4(c5ccncc5)CNC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C23H25N5O3/c29-20-4-3-19(21(30)27-20)28-11-16-9-15(1-2-18(16)22(28)31)10-25-12-23(13-26-14-23)17-5-7-24-8-6-17/h1-2,5-9,19,25-26H,3-4,10-14H2,(H,27,29,30)
InChIKeyKUBJNRZNTWVZGQ-UHFFFAOYSA-N
MW419.49 g/mol
LogP0.47
Rot. Bonds6

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

3-[3-oxo-6-[[(3-pyridin-4-ylazetidin-3-yl)methylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167727324) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is 3-[3-oxo-6-[[(3-pyridin-4-ylazetidin-3-yl)methylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-6-[[(3-pyridin-4-ylazetidin-3-yl)methylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167727324
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name3-[3-oxo-6-[[(3-pyridin-4-ylazetidin-3-yl)methylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CNCC4(c5ccncc5)CNC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C23H25N5O3/c29-20-4-3-19(21(30)27-20)28-11-16-9-15(1-2-18(16)22(28)31)10-25-12-23(13-26-14-23)17-5-7-24-8-6-17/h1-2,5-9,19,25-26H,3-4,10-14H2,(H,27,29,30)
InChIKeyKUBJNRZNTWVZGQ-UHFFFAOYSA-N
XLogP0.47
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[[[3-(aminomethyl)phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730252
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]formamide
CID 130219683
3-[6-[[2-(ethylamino)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736726
3-[3-oxo-6-[[[3-(trifluoromethyl)pyrrolidin-3-yl]methylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733921
3-[6-[(2-azaspiro[3.4]octan-5-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727131
3-[6-[[[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167719490
3-[6-[[[3-(methylaminomethyl)phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736958
3-[6-[[2-(3-azabicyclo[3.2.0]heptan-1-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714894
3-[6-[[[2-(hydroxymethyl)-6-azaspiro[2.5]octan-2-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741123
3-[6-[[(4-amino-2-methylidenebutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733639
3-[6-[[2-(3-aminopropoxy)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736385
3-[6-[[(4,4-difluoro-3-methylpyrrolidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732466

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-6-[[(3-pyridin-4-ylazetidin-3-yl)methylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-6-[[(3-pyridin-4-ylazetidin-3-yl)methylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167727324) is 3-[3-oxo-6-[[(3-pyridin-4-ylazetidin-3-yl)methylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-6-[[(3-pyridin-4-ylazetidin-3-yl)methylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-6-[[(3-pyridin-4-ylazetidin-3-yl)methylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(CNCC4(c5ccncc5)CNC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-6-[[(3-pyridin-4-ylazetidin-3-yl)methylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is KUBJNRZNTWVZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3/c29-20-4-3-19(21(30)27-20)28-11-16-9-15(1-2-18(16)22(28)31)10-25-12-23(13-26-14-23)17-5-7-24-8-6-17/h1-2,5-9,19,25-26H,3-4,10-14H2,(H,27,29,30).
What are the key properties of 3-[3-oxo-6-[[(3-pyridin-4-ylazetidin-3-yl)methylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-6-[[(3-pyridin-4-ylazetidin-3-yl)methylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 419.49 g/mol, XLogP of 0.47, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-6-[[(3-pyridin-4-ylazetidin-3-yl)methylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167727324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).