3-[7-[7-[(3-hydroxy-1-tetracyclo[5.2.1.03,8.05,8]decanyl)amino]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C30H39N3O4S — CID 166921237

About 3-[7-[7-[(3-hydroxy-1-tetracyclo[5.2.1.03,8.05,8]decanyl)amino]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[7-[(3-hydroxy-1-tetracyclo[5.2.1.03,8.05,8]decanyl)amino]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166921237) has the molecular formula C30H39N3O4S and a molecular weight of 537.73 g/mol. Its IUPAC name is 3-[7-[7-[(3-hydroxy-1-tetracyclo[5.2.1.03,8.05,8]decanyl)amino]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[7-[(3-hydroxy-1-tetracyclo[5.2.1.03,8.05,8]decanyl)amino]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 166921237
• Molecular Formula: C30H39N3O4S
• Molecular Weight: 537.73 g/mol
• Exact Mass: 537.27
• IUPAC Name: 3-[7-[7-[(3-hydroxy-1-tetracyclo[5.2.1.03,8.05,8]decanyl)amino]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3c(SCCCCCCCNC45CC6CC7CC(O)(C4)C67C5)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C30H39N3O4S/c34-25-10-9-23(26(35)32-25)33-16-22-21(27(33)36)7-6-8-24(22)38-12-5-3-1-2-4-11-31-28-14-19-13-20-15-29(37,17-28)30(19,20)18-28/h6-8,19-20,23,31,37H,1-5,9-18H2,(H,32,34,35)
• InChIKey: HLXPWYOZOCXCHG-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.73
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-hydroxy-1-tetracyclo[5.2.1.03,8.05,8]decanyl)amino]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[7-[(3-hydroxy-1-tetracyclo[5.2.1.03,8.05,8]decanyl)amino]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166921237) is 3-[7-[7-[(3-hydroxy-1-tetracyclo[5.2.1.03,8.05,8]decanyl)amino]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[7-[(3-hydroxy-1-tetracyclo[5.2.1.03,8.05,8]decanyl)amino]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[7-[(3-hydroxy-1-tetracyclo[5.2.1.03,8.05,8]decanyl)amino]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(SCCCCCCCNC45CC6CC7CC(O)(C4)C67C5)cccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[7-[7-[(3-hydroxy-1-tetracyclo[5.2.1.03,8.05,8]decanyl)amino]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is HLXPWYOZOCXCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O4S/c34-25-10-9-23(26(35)32-25)33-16-22-21(27(33)36)7-6-8-24(22)38-12-5-3-1-2-4-11-31-28-14-19-13-20-15-29(37,17-28)30(19,20)18-28/h6-8,19-20,23,31,37H,1-5,9-18H2,(H,32,34,35).

What are the key properties of 3-[7-[7-[(3-hydroxy-1-tetracyclo[5.2.1.03,8.05,8]decanyl)amino]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[7-[(3-hydroxy-1-tetracyclo[5.2.1.03,8.05,8]decanyl)amino]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 537.73 g/mol, XLogP of 3.77, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[7-[(3-hydroxy-1-tetracyclo[5.2.1.03,8.05,8]decanyl)amino]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166921237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).