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

C32H47N3O3S — CID 166921094

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

3-[7-[7-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methylamino]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166921094) has the molecular formula C32H47N3O3S and a molecular weight of 553.81 g/mol. Its IUPAC name is 3-[7-[7-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methylamino]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[7-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methylamino]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 166921094
• Molecular Formula: C32H47N3O3S
• Molecular Weight: 553.81 g/mol
• Exact Mass: 553.33
• IUPAC Name: 3-[7-[7-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methylamino]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC1CC2CC(C1)CC(C)(CNCCCCCCCSc1cccc3c1CN(C1CCC(=O)NC1=O)C3=O)C2
• InChI: InChI=1S/C32H47N3O3S/c1-22-15-23-17-24(16-22)19-32(2,18-23)21-33-13-6-4-3-5-7-14-39-28-10-8-9-25-26(28)20-35(31(25)38)27-11-12-29(36)34-30(27)37/h8-10,22-24,27,33H,3-7,11-21H2,1-2H3,(H,34,36,37)
• InChIKey: HMBQWQPDWIRQPT-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.81
LogP ≤ 5	5.93
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-3-bicyclo[3.3.1]nonanyl)methylamino]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[7-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methylamino]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166921094) is 3-[7-[7-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methylamino]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[7-[7-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methylamino]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC1CC2CC(C1)CC(C)(CNCCCCCCCSc1cccc3c1CN(C1CCC(=O)NC1=O)C3=O)C2.

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

The InChIKey is HMBQWQPDWIRQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N3O3S/c1-22-15-23-17-24(16-22)19-32(2,18-23)21-33-13-6-4-3-5-7-14-39-28-10-8-9-25-26(28)20-35(31(25)38)27-11-12-29(36)34-30(27)37/h8-10,22-24,27,33H,3-7,11-21H2,1-2H3,(H,34,36,37).

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

3-[7-[7-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methylamino]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 553.81 g/mol, XLogP of 5.93, 12 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-3-bicyclo[3.3.1]nonanyl)methylamino]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166921094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).