3-[7-[8-(2,2-dimethylhexan-3-ylamino)octylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C29H45N3O3S — CID 166921362

About 3-[7-[8-(2,2-dimethylhexan-3-ylamino)octylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[8-(2,2-dimethylhexan-3-ylamino)octylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166921362) has the molecular formula C29H45N3O3S and a molecular weight of 515.76 g/mol. Its IUPAC name is 3-[7-[8-(2,2-dimethylhexan-3-ylamino)octylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[8-(2,2-dimethylhexan-3-ylamino)octylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 166921362
• Molecular Formula: C29H45N3O3S
• Molecular Weight: 515.76 g/mol
• Exact Mass: 515.32
• IUPAC Name: 3-[7-[8-(2,2-dimethylhexan-3-ylamino)octylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CCCC(NCCCCCCCCSc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)C(C)(C)C
• InChI: InChI=1S/C29H45N3O3S/c1-5-13-25(29(2,3)4)30-18-10-8-6-7-9-11-19-36-24-15-12-14-21-22(24)20-32(28(21)35)23-16-17-26(33)31-27(23)34/h12,14-15,23,25,30H,5-11,13,16-20H2,1-4H3,(H,31,33,34)
• InChIKey: LOEDQUJZKGWWQV-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.76
LogP ≤ 5	5.68
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-[8-(2,2-dimethylhexan-3-ylamino)octylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[8-(2,2-dimethylhexan-3-ylamino)octylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166921362) is 3-[7-[8-(2,2-dimethylhexan-3-ylamino)octylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[8-(2,2-dimethylhexan-3-ylamino)octylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[8-(2,2-dimethylhexan-3-ylamino)octylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCCC(NCCCCCCCCSc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)C(C)(C)C.

What is the InChIKey of 3-[7-[8-(2,2-dimethylhexan-3-ylamino)octylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is LOEDQUJZKGWWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N3O3S/c1-5-13-25(29(2,3)4)30-18-10-8-6-7-9-11-19-36-24-15-12-14-21-22(24)20-32(28(21)35)23-16-17-26(33)31-27(23)34/h12,14-15,23,25,30H,5-11,13,16-20H2,1-4H3,(H,31,33,34).

What are the key properties of 3-[7-[8-(2,2-dimethylhexan-3-ylamino)octylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[8-(2,2-dimethylhexan-3-ylamino)octylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 515.76 g/mol, XLogP of 5.68, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[8-(2,2-dimethylhexan-3-ylamino)octylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166921362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).