3-[7-[7-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C31H45N3O3S — CID 166921413

About 3-[7-[7-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[7-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166921413) has the molecular formula C31H45N3O3S and a molecular weight of 539.79 g/mol. Its IUPAC name is 3-[7-[7-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[7-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 166921413
• Molecular Formula: C31H45N3O3S
• Molecular Weight: 539.79 g/mol
• Exact Mass: 539.32
• IUPAC Name: 3-[7-[7-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC1CC2CC(C)C(NCCCCCCCSc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)C(C1)C2
• InChI: InChI=1S/C31H45N3O3S/c1-20-15-22-17-21(2)29(23(16-20)18-22)32-13-6-4-3-5-7-14-38-27-10-8-9-24-25(27)19-34(31(24)37)26-11-12-28(35)33-30(26)36/h8-10,20-23,26,29,32H,3-7,11-19H2,1-2H3,(H,33,35,36)
• InChIKey: PHAYFSDFMMUFDJ-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.79
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[7-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[7-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166921413) is 3-[7-[7-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[7-[7-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC1CC2CC(C)C(NCCCCCCCSc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)C(C1)C2.

What is the InChIKey of 3-[7-[7-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is PHAYFSDFMMUFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N3O3S/c1-20-15-22-17-21(2)29(23(16-20)18-22)32-13-6-4-3-5-7-14-38-27-10-8-9-24-25(27)19-34(31(24)37)26-11-12-28(35)33-30(26)36/h8-10,20-23,26,29,32H,3-7,11-19H2,1-2H3,(H,33,35,36).

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

3-[7-[7-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 539.79 g/mol, XLogP of 5.54, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[7-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166921413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).