3-[7-[[4-[[(1,7-dimethyl-3-tricyclo[5.3.1.04,9]undecanyl)amino]methyl]-3-fluorophenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C34H40FN3O3S — CID 166921136

About 3-[7-[[4-[[(1,7-dimethyl-3-tricyclo[5.3.1.04,9]undecanyl)amino]methyl]-3-fluorophenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[4-[[(1,7-dimethyl-3-tricyclo[5.3.1.04,9]undecanyl)amino]methyl]-3-fluorophenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166921136) has the molecular formula C34H40FN3O3S and a molecular weight of 589.78 g/mol. Its IUPAC name is 3-[7-[[4-[[(1,7-dimethyl-3-tricyclo[5.3.1.04,9]undecanyl)amino]methyl]-3-fluorophenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[[4-[[(1,7-dimethyl-3-tricyclo[5.3.1.04,9]undecanyl)amino]methyl]-3-fluorophenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 166921136
• Molecular Formula: C34H40FN3O3S
• Molecular Weight: 589.78 g/mol
• Exact Mass: 589.28
• IUPAC Name: 3-[7-[[4-[[(1,7-dimethyl-3-tricyclo[5.3.1.04,9]undecanyl)amino]methyl]-3-fluorophenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC12CCC3C(C1)CC(C)(CC3NCc1ccc(CSc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc1F)C2
• InChI: InChI=1S/C34H40FN3O3S/c1-33-11-10-23-22(13-33)14-34(2,19-33)15-27(23)36-16-21-7-6-20(12-26(21)35)18-42-29-5-3-4-24-25(29)17-38(32(24)41)28-8-9-30(39)37-31(28)40/h3-7,12,22-23,27-28,36H,8-11,13-19H2,1-2H3,(H,37,39,40)
• InChIKey: RENATERWQCCFPG-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.78
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[4-[[(1,7-dimethyl-3-tricyclo[5.3.1.04,9]undecanyl)amino]methyl]-3-fluorophenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[[4-[[(1,7-dimethyl-3-tricyclo[5.3.1.04,9]undecanyl)amino]methyl]-3-fluorophenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166921136) is 3-[7-[[4-[[(1,7-dimethyl-3-tricyclo[5.3.1.04,9]undecanyl)amino]methyl]-3-fluorophenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[[4-[[(1,7-dimethyl-3-tricyclo[5.3.1.04,9]undecanyl)amino]methyl]-3-fluorophenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[[4-[[(1,7-dimethyl-3-tricyclo[5.3.1.04,9]undecanyl)amino]methyl]-3-fluorophenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC12CCC3C(C1)CC(C)(CC3NCc1ccc(CSc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc1F)C2.

What is the InChIKey of 3-[7-[[4-[[(1,7-dimethyl-3-tricyclo[5.3.1.04,9]undecanyl)amino]methyl]-3-fluorophenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is RENATERWQCCFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40FN3O3S/c1-33-11-10-23-22(13-33)14-34(2,19-33)15-27(23)36-16-21-7-6-20(12-26(21)35)18-42-29-5-3-4-24-25(29)17-38(32(24)41)28-8-9-30(39)37-31(28)40/h3-7,12,22-23,27-28,36H,8-11,13-19H2,1-2H3,(H,37,39,40).

What are the key properties of 3-[7-[[4-[[(1,7-dimethyl-3-tricyclo[5.3.1.04,9]undecanyl)amino]methyl]-3-fluorophenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[[4-[[(1,7-dimethyl-3-tricyclo[5.3.1.04,9]undecanyl)amino]methyl]-3-fluorophenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 589.78 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[4-[[(1,7-dimethyl-3-tricyclo[5.3.1.04,9]undecanyl)amino]methyl]-3-fluorophenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166921136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).