3-[6-[1-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C25H26ClN3O4 — CID 167293520

IUPAC3-[6-[1-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(C4(O)CCN(Cc5ccc(Cl)cc5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C25H26ClN3O4/c26-19-4-1-16(2-5-19)14-28-11-9-25(33,10-12-28)18-3-6-20-17(13-18)15-29(24(20)32)21-7-8-22(30)27-23(21)31/h1-6,13,21,33H,7-12,14-15H2,(H,27,30,31)
InChIKeyZTEQUHRLVWMLJM-UHFFFAOYSA-N
MW467.95 g/mol
LogP2.58
Rot. Bonds4

About 3-[6-[1-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[1-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167293520) has the molecular formula C25H26ClN3O4 and a molecular weight of 467.95 g/mol. Its IUPAC name is 3-[6-[1-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[1-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167293520
Molecular FormulaC25H26ClN3O4
Molecular Weight467.95 g/mol
Exact Mass467.16
IUPAC Name3-[6-[1-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(C4(O)CCN(Cc5ccc(Cl)cc5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C25H26ClN3O4/c26-19-4-1-16(2-5-19)14-28-11-9-25(33,10-12-28)18-3-6-20-17(13-18)15-29(24(20)32)21-7-8-22(30)27-23(21)31/h1-6,13,21,33H,7-12,14-15H2,(H,27,30,31)
InChIKeyZTEQUHRLVWMLJM-UHFFFAOYSA-N
XLogP2.58
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.95
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167293540
3-[6-[4-hydroxy-1-[(4-methylcyclohexyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165084693
3-[6-[[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170784273
3-[6-[4-hydroxy-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167293537
4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-1-yl]methyl]-N,N-dimethylpiperidine-1-carboxamide
CID 166469598
3-[6-[[(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716932
3-[6-[4-[[4-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 174279782
3-[6-[[4-(3-aminopropyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740272
3-[6-[[4-(methylamino)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734657
3-[6-[4-hydroxy-3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177017976
3-[6-(1-benzyl-4-hydroxypiperidin-4-yl)-5-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167293497
3-[6-(1-benzyl-4-hydroxypiperidin-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl]piperidine-2,6-dione
CID 177175127

Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[1-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167293520) is 3-[6-[1-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[1-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[1-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(C4(O)CCN(Cc5ccc(Cl)cc5)CC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[1-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is ZTEQUHRLVWMLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O4/c26-19-4-1-16(2-5-19)14-28-11-9-25(33,10-12-28)18-3-6-20-17(13-18)15-29(24(20)32)21-7-8-22(30)27-23(21)31/h1-6,13,21,33H,7-12,14-15H2,(H,27,30,31).
What are the key properties of 3-[6-[1-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[1-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 467.95 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[1-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167293520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).