3-[7-[[1-[1-(3-ethyl-3-bicyclo[3.3.1]nonanyl)ethyl]triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C29H37N5O4 — CID 166795027

About 3-[7-[[1-[1-(3-ethyl-3-bicyclo[3.3.1]nonanyl)ethyl]triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[1-[1-(3-ethyl-3-bicyclo[3.3.1]nonanyl)ethyl]triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166795027) has the molecular formula C29H37N5O4 and a molecular weight of 519.65 g/mol. Its IUPAC name is 3-[7-[[1-[1-(3-ethyl-3-bicyclo[3.3.1]nonanyl)ethyl]triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[[1-[1-(3-ethyl-3-bicyclo[3.3.1]nonanyl)ethyl]triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 166795027
• Molecular Formula: C29H37N5O4
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.28
• IUPAC Name: 3-[7-[[1-[1-(3-ethyl-3-bicyclo[3.3.1]nonanyl)ethyl]triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CCC1(C(C)n2cc(COc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)nn2)CC2CCCC(C2)C1
• InChI: InChI=1S/C29H37N5O4/c1-3-29(13-19-6-4-7-20(12-19)14-29)18(2)34-15-21(31-32-34)17-38-25-9-5-8-22-23(25)16-33(28(22)37)24-10-11-26(35)30-27(24)36/h5,8-9,15,18-20,24H,3-4,6-7,10-14,16-17H2,1-2H3,(H,30,35,36)
• InChIKey: WFMSHHOFNOKCPJ-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 106.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[1-[1-(3-ethyl-3-bicyclo[3.3.1]nonanyl)ethyl]triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[[1-[1-(3-ethyl-3-bicyclo[3.3.1]nonanyl)ethyl]triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166795027) is 3-[7-[[1-[1-(3-ethyl-3-bicyclo[3.3.1]nonanyl)ethyl]triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[[1-[1-(3-ethyl-3-bicyclo[3.3.1]nonanyl)ethyl]triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[[1-[1-(3-ethyl-3-bicyclo[3.3.1]nonanyl)ethyl]triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCC1(C(C)n2cc(COc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)nn2)CC2CCCC(C2)C1.

What is the InChIKey of 3-[7-[[1-[1-(3-ethyl-3-bicyclo[3.3.1]nonanyl)ethyl]triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is WFMSHHOFNOKCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O4/c1-3-29(13-19-6-4-7-20(12-19)14-29)18(2)34-15-21(31-32-34)17-38-25-9-5-8-22-23(25)16-33(28(22)37)24-10-11-26(35)30-27(24)36/h5,8-9,15,18-20,24H,3-4,6-7,10-14,16-17H2,1-2H3,(H,30,35,36).

What are the key properties of 3-[7-[[1-[1-(3-ethyl-3-bicyclo[3.3.1]nonanyl)ethyl]triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[[1-[1-(3-ethyl-3-bicyclo[3.3.1]nonanyl)ethyl]triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 519.65 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[1-[1-(3-ethyl-3-bicyclo[3.3.1]nonanyl)ethyl]triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166795027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).