3-[4-[[6-oxo-4-(thiomorpholin-4-ylmethyl)cyclohexa-2,4-dien-1-yl]methoxy]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

C25H29N3O4S — CID 67363995

IUPAC3-[4-[[6-oxo-4-(thiomorpholin-4-ylmethyl)cyclohexa-2,4-dien-1-yl]methoxy]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cccc(OCC4C=CC(CN5CCSCC5)=CC4=O)c3C2)C(=O)N1
InChIInChI=1S/C25H29N3O4S/c29-22-12-17(13-27-8-10-33-11-9-27)4-5-19(22)16-32-23-3-1-2-18-14-28(15-20(18)23)21-6-7-24(30)26-25(21)31/h1-5,12,19,21H,6-11,13-16H2,(H,26,30,31)
InChIKeyOXWQDHVOVCXQLB-UHFFFAOYSA-N
MW467.59 g/mol
LogP1.92
Rot. Bonds6

About 3-[4-[[6-oxo-4-(thiomorpholin-4-ylmethyl)cyclohexa-2,4-dien-1-yl]methoxy]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

3-[4-[[6-oxo-4-(thiomorpholin-4-ylmethyl)cyclohexa-2,4-dien-1-yl]methoxy]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (PubChem CID 67363995) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is 3-[4-[[6-oxo-4-(thiomorpholin-4-ylmethyl)cyclohexa-2,4-dien-1-yl]methoxy]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[[6-oxo-4-(thiomorpholin-4-ylmethyl)cyclohexa-2,4-dien-1-yl]methoxy]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
PubChem CID67363995
Molecular FormulaC25H29N3O4S
Molecular Weight467.59 g/mol
Exact Mass467.19
IUPAC Name3-[4-[[6-oxo-4-(thiomorpholin-4-ylmethyl)cyclohexa-2,4-dien-1-yl]methoxy]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cccc(OCC4C=CC(CN5CCSCC5)=CC4=O)c3C2)C(=O)N1
InChIInChI=1S/C25H29N3O4S/c29-22-12-17(13-27-8-10-33-11-9-27)4-5-19(22)16-32-23-3-1-2-18-14-28(15-20(18)23)21-6-7-24(30)26-25(21)31/h1-5,12,19,21H,6-11,13-16H2,(H,26,30,31)
InChIKeyOXWQDHVOVCXQLB-UHFFFAOYSA-N
XLogP1.92
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[4-[[6-oxo-4-(thiomorpholin-4-ylmethyl)cyclohexa-2,4-dien-1-yl]methoxy]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[4-(3-aminopropoxy)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 175855337
3-[4-[[4-[(3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 134240435
3-[4-[[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]methoxy]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 123832326
3-(4-propan-2-yl-1,3-dihydroisoindol-2-yl)piperidine-2,6-dione
CID 130335320
3-[4-(3,6-diazabicyclo[3.1.1]heptan-6-ylmethyl)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 175906632
3-[4-[[1-(3,4-dichlorophenyl)triazol-4-yl]methoxy]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 146635951
2-(2,6-dioxopiperidin-3-yl)-N-(phenylcarbamoyl)-1,3-dihydroisoindole-4-carboxamide
CID 67229967
3-[4-[2-(methylamino)ethylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 175697338
3-[4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 175906629
3-[7-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154605417
3-[3-oxo-7-(piperidin-4-ylmethoxy)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 67335453
2-(2,6-dioxopiperidin-3-yl)-N-(naphthalen-2-ylcarbamoyl)-1,3-dihydroisoindole-4-carboxamide
CID 67229489

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[6-oxo-4-(thiomorpholin-4-ylmethyl)cyclohexa-2,4-dien-1-yl]methoxy]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[[6-oxo-4-(thiomorpholin-4-ylmethyl)cyclohexa-2,4-dien-1-yl]methoxy]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (CID 67363995) is 3-[4-[[6-oxo-4-(thiomorpholin-4-ylmethyl)cyclohexa-2,4-dien-1-yl]methoxy]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[[6-oxo-4-(thiomorpholin-4-ylmethyl)cyclohexa-2,4-dien-1-yl]methoxy]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[[6-oxo-4-(thiomorpholin-4-ylmethyl)cyclohexa-2,4-dien-1-yl]methoxy]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cccc(OCC4C=CC(CN5CCSCC5)=CC4=O)c3C2)C(=O)N1.
What is the InChIKey of 3-[4-[[6-oxo-4-(thiomorpholin-4-ylmethyl)cyclohexa-2,4-dien-1-yl]methoxy]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The InChIKey is OXWQDHVOVCXQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S/c29-22-12-17(13-27-8-10-33-11-9-27)4-5-19(22)16-32-23-3-1-2-18-14-28(15-20(18)23)21-6-7-24(30)26-25(21)31/h1-5,12,19,21H,6-11,13-16H2,(H,26,30,31).
What are the key properties of 3-[4-[[6-oxo-4-(thiomorpholin-4-ylmethyl)cyclohexa-2,4-dien-1-yl]methoxy]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
3-[4-[[6-oxo-4-(thiomorpholin-4-ylmethyl)cyclohexa-2,4-dien-1-yl]methoxy]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 467.59 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[6-oxo-4-(thiomorpholin-4-ylmethyl)cyclohexa-2,4-dien-1-yl]methoxy]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 67363995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).