2-(2,6-dioxopiperidin-3-yl)-5-[4-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-pyridinyl]isoindole-1,3-dione

C24H24N4O5 — CID 165403461

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-[4-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-pyridinyl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(-c4cc(CN5CC[C@H](CO)C5)ccn4)cc3C2=O)C(=O)N1
InChIInChI=1S/C24H24N4O5/c29-13-15-6-8-27(12-15)11-14-5-7-25-19(9-14)16-1-2-17-18(10-16)24(33)28(23(17)32)20-3-4-21(30)26-22(20)31/h1-2,5,7,9-10,15,20,29H,3-4,6,8,11-13H2,(H,26,30,31)/t15-,20?/m0/s1
InChIKeySEXCDGLCWHPGHR-OOJLDXBWSA-N
MW448.48 g/mol
LogP0.96
Rot. Bonds5

About 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-pyridinyl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[4-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-pyridinyl]isoindole-1,3-dione (PubChem CID 165403461) has the molecular formula C24H24N4O5 and a molecular weight of 448.48 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-pyridinyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-[4-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-pyridinyl]isoindole-1,3-dione
PubChem CID165403461
Molecular FormulaC24H24N4O5
Molecular Weight448.48 g/mol
Exact Mass448.17
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-[4-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-pyridinyl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(-c4cc(CN5CC[C@H](CO)C5)ccn4)cc3C2=O)C(=O)N1
InChIInChI=1S/C24H24N4O5/c29-13-15-6-8-27(12-15)11-14-5-7-25-19(9-14)16-1-2-17-18(10-16)24(33)28(23(17)32)20-3-4-21(30)26-22(20)31/h1-2,5,7,9-10,15,20,29H,3-4,6,8,11-13H2,(H,26,30,31)/t15-,20?/m0/s1
InChIKeySEXCDGLCWHPGHR-OOJLDXBWSA-N
XLogP0.96
TPSA119.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-[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
2-(2,6-dioxopiperidin-3-yl)-5-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]isoindole-1,3-dione
CID 146485030
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
2-(2,6-dioxopiperidin-3-yl)-5-[[3-(piperazin-1-ylmethyl)azetidin-1-yl]methyl]isoindole-1,3-dione
CID 167730880
5-[(3-aminoazetidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167733813
2-(2,6-dioxopiperidin-3-yl)-5-[[4-[2-(methylamino)ethyl]piperidin-1-yl]methyl]isoindole-1,3-dione
CID 167714756
[1-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-pyridinyl]methyl]azetidin-3-yl]methanesulfinate
CID 174189129
2-(2,6-dioxopiperidin-3-yl)-5-[[4-(2-piperazin-1-ylethyl)piperidin-1-yl]methyl]isoindole-1,3-dione
CID 167724738
2-(2,6-dioxopiperidin-3-yl)-5-[[3-(2-hydroxyethylamino)piperidin-1-yl]methyl]isoindole-1,3-dione
CID 167741004
5-[[(4aR,8aS)-3-oxo-1,2,4,4a,5,7,8,8a-octahydropyrido[3,4-b]pyrazin-6-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167736404

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-pyridinyl]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-pyridinyl]isoindole-1,3-dione (CID 165403461) is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-pyridinyl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-pyridinyl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-pyridinyl]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(-c4cc(CN5CC[C@H](CO)C5)ccn4)cc3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-pyridinyl]isoindole-1,3-dione?
The InChIKey is SEXCDGLCWHPGHR-OOJLDXBWSA-N. The full InChI is InChI=1S/C24H24N4O5/c29-13-15-6-8-27(12-15)11-14-5-7-25-19(9-14)16-1-2-17-18(10-16)24(33)28(23(17)32)20-3-4-21(30)26-22(20)31/h1-2,5,7,9-10,15,20,29H,3-4,6,8,11-13H2,(H,26,30,31)/t15-,20?/m0/s1.
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-pyridinyl]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-[4-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-pyridinyl]isoindole-1,3-dione has a molecular weight of 448.48 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-pyridinyl]isoindole-1,3-dione is sourced from PubChem (CID 165403461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).