[1-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-pyridinyl]methyl]azetidin-3-yl]methanesulfinate

C23H23N4O5S- — CID 174189129

IUPAC[1-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-pyridinyl]methyl]azetidin-3-yl]methanesulfinate
SMILESO=C1CCC(N2Cc3cc(-c4cc(CN5CC(CS(=O)[O-])C5)ccn4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C23H24N4O5S/c28-21-4-3-20(22(29)25-21)27-12-17-8-16(1-2-18(17)23(27)30)19-7-14(5-6-24-19)9-26-10-15(11-26)13-33(31)32/h1-2,5-8,15,20H,3-4,9-13H2,(H,31,32)(H,25,28,29)/p-1
InChIKeyHXWLWTPJLGYOAB-UHFFFAOYSA-M
MW467.53 g/mol
LogP0.82
Rot. Bonds6

About [1-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-pyridinyl]methyl]azetidin-3-yl]methanesulfinate

[1-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-pyridinyl]methyl]azetidin-3-yl]methanesulfinate (PubChem CID 174189129) has the molecular formula C23H23N4O5S- and a molecular weight of 467.53 g/mol. Its IUPAC name is [1-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-pyridinyl]methyl]azetidin-3-yl]methanesulfinate.

Molecular Properties

Compound Name[1-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-pyridinyl]methyl]azetidin-3-yl]methanesulfinate
PubChem CID174189129
Molecular FormulaC23H23N4O5S-
Molecular Weight467.53 g/mol
Exact Mass467.14
IUPAC Name[1-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-pyridinyl]methyl]azetidin-3-yl]methanesulfinate
SMILESO=C1CCC(N2Cc3cc(-c4cc(CN5CC(CS(=O)[O-])C5)ccn4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C23H24N4O5S/c28-21-4-3-20(22(29)25-21)27-12-17-8-16(1-2-18(17)23(27)30)19-7-14(5-6-24-19)9-26-10-15(11-26)13-33(31)32/h1-2,5-8,15,20H,3-4,9-13H2,(H,31,32)(H,25,28,29)/p-1
InChIKeyHXWLWTPJLGYOAB-UHFFFAOYSA-M
XLogP0.82
TPSA122.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [1-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-pyridinyl]methyl]azetidin-3-yl]methanesulfinate 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-[6-[4-[[3-(aminomethyl)azetidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165403405
3-[6-[4-[[3-(aminomethyl)azetidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
CID 170695390
3-[6-[4-[[6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170649555
3-[3-oxo-6-[4-[(3-thiophen-3-ylazetidin-1-yl)methyl]-2-pyridinyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170649427
3-[6-[4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170649435
3-[6-[4-[[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 174189190
3-[3-oxo-6-[4-(spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylmethyl)-2-pyridinyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170649426
(3S)-3-[6-[4-[(5-hydroxy-1H-cyclopenta[c]pyrrol-2-yl)methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175508787
3-[6-[[3-(azetidin-3-ylmethyl)azetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727588
3-[6-[[(1S,5R)-6-amino-3-azabicyclo[3.1.1]heptan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716957
3-[6-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741414
[4-[2-amino-6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-pyridinyl]piperazin-1-yl]methanesulfinate
CID 166761177

Frequently Asked Questions

What is the IUPAC name of [1-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-pyridinyl]methyl]azetidin-3-yl]methanesulfinate?
The IUPAC name of [1-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-pyridinyl]methyl]azetidin-3-yl]methanesulfinate (CID 174189129) is [1-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-pyridinyl]methyl]azetidin-3-yl]methanesulfinate.
What is the SMILES notation for [1-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-pyridinyl]methyl]azetidin-3-yl]methanesulfinate?
The canonical SMILES for [1-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-pyridinyl]methyl]azetidin-3-yl]methanesulfinate is O=C1CCC(N2Cc3cc(-c4cc(CN5CC(CS(=O)[O-])C5)ccn4)ccc3C2=O)C(=O)N1.
What is the InChIKey of [1-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-pyridinyl]methyl]azetidin-3-yl]methanesulfinate?
The InChIKey is HXWLWTPJLGYOAB-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H24N4O5S/c28-21-4-3-20(22(29)25-21)27-12-17-8-16(1-2-18(17)23(27)30)19-7-14(5-6-24-19)9-26-10-15(11-26)13-33(31)32/h1-2,5-8,15,20H,3-4,9-13H2,(H,31,32)(H,25,28,29)/p-1.
What are the key properties of [1-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-pyridinyl]methyl]azetidin-3-yl]methanesulfinate?
[1-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-pyridinyl]methyl]azetidin-3-yl]methanesulfinate has a molecular weight of 467.53 g/mol, XLogP of 0.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-pyridinyl]methyl]azetidin-3-yl]methanesulfinate is sourced from PubChem (CID 174189129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).