3-[7-[[4-[[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methylamino]methyl]-3-fluorophenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C33H40FN3O3S — CID 166921433

About 3-[7-[[4-[[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methylamino]methyl]-3-fluorophenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[4-[[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methylamino]methyl]-3-fluorophenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166921433) has the molecular formula C33H40FN3O3S and a molecular weight of 577.77 g/mol. Its IUPAC name is 3-[7-[[4-[[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methylamino]methyl]-3-fluorophenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[[4-[[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methylamino]methyl]-3-fluorophenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 166921433
• Molecular Formula: C33H40FN3O3S
• Molecular Weight: 577.77 g/mol
• Exact Mass: 577.28
• IUPAC Name: 3-[7-[[4-[[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methylamino]methyl]-3-fluorophenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC1CC2CC(C1)CC(C)(CNCc1ccc(CSc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc1F)C2
• InChI: InChI=1S/C33H40FN3O3S/c1-20-10-22-12-23(11-20)15-33(2,14-22)19-35-16-24-7-6-21(13-27(24)34)18-41-29-5-3-4-25-26(29)17-37(32(25)40)28-8-9-30(38)36-31(28)39/h3-7,13,20,22-23,28,35H,8-12,14-19H2,1-2H3,(H,36,38,39)
• InChIKey: DCURAMMPPFPXOV-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.77
LogP ≤ 5	5.82
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-[[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methylamino]methyl]-3-fluorophenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[[4-[[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methylamino]methyl]-3-fluorophenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166921433) is 3-[7-[[4-[[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methylamino]methyl]-3-fluorophenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[[4-[[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methylamino]methyl]-3-fluorophenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[[4-[[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methylamino]methyl]-3-fluorophenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC1CC2CC(C1)CC(C)(CNCc1ccc(CSc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc1F)C2.

What is the InChIKey of 3-[7-[[4-[[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methylamino]methyl]-3-fluorophenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is DCURAMMPPFPXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40FN3O3S/c1-20-10-22-12-23(11-20)15-33(2,14-22)19-35-16-24-7-6-21(13-27(24)34)18-41-29-5-3-4-25-26(29)17-37(32(25)40)28-8-9-30(38)36-31(28)39/h3-7,13,20,22-23,28,35H,8-12,14-19H2,1-2H3,(H,36,38,39).

What are the key properties of 3-[7-[[4-[[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methylamino]methyl]-3-fluorophenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[[4-[[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methylamino]methyl]-3-fluorophenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 577.77 g/mol, XLogP of 5.82, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[4-[[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methylamino]methyl]-3-fluorophenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166921433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).