3-[7-[7-[(4-ethyl-2-methylhept-1-en-4-yl)amino]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C30H45N3O3S — CID 167062750

About 3-[7-[7-[(4-ethyl-2-methylhept-1-en-4-yl)amino]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[7-[(4-ethyl-2-methylhept-1-en-4-yl)amino]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167062750) has the molecular formula C30H45N3O3S and a molecular weight of 527.78 g/mol. Its IUPAC name is 3-[7-[7-[(4-ethyl-2-methylhept-1-en-4-yl)amino]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[7-[(4-ethyl-2-methylhept-1-en-4-yl)amino]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167062750
• Molecular Formula: C30H45N3O3S
• Molecular Weight: 527.78 g/mol
• Exact Mass: 527.32
• IUPAC Name: 3-[7-[7-[(4-ethyl-2-methylhept-1-en-4-yl)amino]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: C=C(C)CC(CC)(CCC)NCCCCCCCSc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C30H45N3O3S/c1-5-17-30(6-2,20-22(3)4)31-18-10-8-7-9-11-19-37-26-14-12-13-23-24(26)21-33(29(23)36)25-15-16-27(34)32-28(25)35/h12-14,25,31H,3,5-11,15-21H2,1-2,4H3,(H,32,34,35)
• InChIKey: WJBFSHBPVOCSJH-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.78
LogP ≤ 5	5.99
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[7-[7-[(4-ethyl-2-methylhept-1-en-4-yl)amino]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[7-[(4-ethyl-2-methylhept-1-en-4-yl)amino]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167062750) is 3-[7-[7-[(4-ethyl-2-methylhept-1-en-4-yl)amino]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[7-[(4-ethyl-2-methylhept-1-en-4-yl)amino]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[7-[(4-ethyl-2-methylhept-1-en-4-yl)amino]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C=C(C)CC(CC)(CCC)NCCCCCCCSc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of 3-[7-[7-[(4-ethyl-2-methylhept-1-en-4-yl)amino]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is WJBFSHBPVOCSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N3O3S/c1-5-17-30(6-2,20-22(3)4)31-18-10-8-7-9-11-19-37-26-14-12-13-23-24(26)21-33(29(23)36)25-15-16-27(34)32-28(25)35/h12-14,25,31H,3,5-11,15-21H2,1-2,4H3,(H,32,34,35).

What are the key properties of 3-[7-[7-[(4-ethyl-2-methylhept-1-en-4-yl)amino]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[7-[(4-ethyl-2-methylhept-1-en-4-yl)amino]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 527.78 g/mol, XLogP of 5.99, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[7-[(4-ethyl-2-methylhept-1-en-4-yl)amino]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167062750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).