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

C25H27N3O3 — CID 167293460

IUPAC3-[6-(2-benzylpiperidin-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(C4CCNC(Cc5ccccc5)C4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C25H27N3O3/c29-23-9-8-22(24(30)27-23)28-15-19-13-17(6-7-21(19)25(28)31)18-10-11-26-20(14-18)12-16-4-2-1-3-5-16/h1-7,13,18,20,22,26H,8-12,14-15H2,(H,27,29,30)
InChIKeyKRXLXFLUYJYKGX-UHFFFAOYSA-N
MW417.51 g/mol
LogP2.53
Rot. Bonds4

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

3-[6-(2-benzylpiperidin-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167293460) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 3-[6-(2-benzylpiperidin-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-(2-benzylpiperidin-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167293460
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name3-[6-(2-benzylpiperidin-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(C4CCNC(Cc5ccccc5)C4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C25H27N3O3/c29-23-9-8-22(24(30)27-23)28-15-19-13-17(6-7-21(19)25(28)31)18-10-11-26-20(14-18)12-16-4-2-1-3-5-16/h1-7,13,18,20,22,26H,8-12,14-15H2,(H,27,29,30)
InChIKeyKRXLXFLUYJYKGX-UHFFFAOYSA-N
XLogP2.53
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[6-(2-benzylpiperidin-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

(2S,4R)-4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-N-phenylpiperidine-2-carboxamide
CID 167294309
3-[6-[(2S,4S)-1-benzyl-2-methylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155660789
3-[6-[(6S)-7-benzyl-7-azabicyclo[4.2.1]nonan-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 138577807
3-[6-[[(2-benzylpyrrolidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733482
(3R)-3-[6-[(4S)-1-benzylazepan-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 138577798
(3R)-3-[6-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166778594
3-[6-[(6S)-6-[benzyl(methyl)amino]oxepan-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 174005944
3-[6-[1-(2-anilinoethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146587210
3-[6-(7-azaspiro[3.5]nonan-2-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 178161571
3-[3-oxo-6-[(2S)-piperidin-2-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171545886
3-[3-oxo-6-[[[(1R,2R)-2-phenylmethoxycyclohexyl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168960604
3-[3-oxo-6-(2-phenylmethoxyethyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166855298

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-benzylpiperidin-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-(2-benzylpiperidin-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167293460) is 3-[6-(2-benzylpiperidin-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-(2-benzylpiperidin-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-(2-benzylpiperidin-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(C4CCNC(Cc5ccccc5)C4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-(2-benzylpiperidin-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is KRXLXFLUYJYKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c29-23-9-8-22(24(30)27-23)28-15-19-13-17(6-7-21(19)25(28)31)18-10-11-26-20(14-18)12-16-4-2-1-3-5-16/h1-7,13,18,20,22,26H,8-12,14-15H2,(H,27,29,30).
What are the key properties of 3-[6-(2-benzylpiperidin-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-(2-benzylpiperidin-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 417.51 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-benzylpiperidin-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167293460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).