3-[6-[1-[6-(dimethylamino)naphthalen-2-yl]sulfonylpiperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C30H31FN4O5S — CID 169311154

About 3-[6-[1-[6-(dimethylamino)naphthalen-2-yl]sulfonylpiperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[1-[6-(dimethylamino)naphthalen-2-yl]sulfonylpiperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169311154) has the molecular formula C30H31FN4O5S and a molecular weight of 578.67 g/mol. Its IUPAC name is 3-[6-[1-[6-(dimethylamino)naphthalen-2-yl]sulfonylpiperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[1-[6-(dimethylamino)naphthalen-2-yl]sulfonylpiperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 169311154
• Molecular Formula: C30H31FN4O5S
• Molecular Weight: 578.67 g/mol
• Exact Mass: 578.20
• IUPAC Name: 3-[6-[1-[6-(dimethylamino)naphthalen-2-yl]sulfonylpiperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CN(C)c1ccc2cc(S(=O)(=O)N3CCC(c4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)ccc2c1
• InChI: InChI=1S/C30H31FN4O5S/c1-33(2)22-5-3-20-14-23(6-4-19(20)13-22)41(39,40)34-11-9-18(10-12-34)24-15-21-17-35(30(38)25(21)16-26(24)31)27-7-8-28(36)32-29(27)37/h3-6,13-16,18,27H,7-12,17H2,1-2H3,(H,32,36,37)
• InChIKey: ULASIPIUSGRLCY-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 107.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.67
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-[6-(dimethylamino)naphthalen-2-yl]sulfonylpiperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[1-[6-(dimethylamino)naphthalen-2-yl]sulfonylpiperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169311154) is 3-[6-[1-[6-(dimethylamino)naphthalen-2-yl]sulfonylpiperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[1-[6-(dimethylamino)naphthalen-2-yl]sulfonylpiperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[1-[6-(dimethylamino)naphthalen-2-yl]sulfonylpiperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CN(C)c1ccc2cc(S(=O)(=O)N3CCC(c4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)ccc2c1.

What is the InChIKey of 3-[6-[1-[6-(dimethylamino)naphthalen-2-yl]sulfonylpiperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is ULASIPIUSGRLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O5S/c1-33(2)22-5-3-20-14-23(6-4-19(20)13-22)41(39,40)34-11-9-18(10-12-34)24-15-21-17-35(30(38)25(21)16-26(24)31)27-7-8-28(36)32-29(27)37/h3-6,13-16,18,27H,7-12,17H2,1-2H3,(H,32,36,37).

What are the key properties of 3-[6-[1-[6-(dimethylamino)naphthalen-2-yl]sulfonylpiperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[1-[6-(dimethylamino)naphthalen-2-yl]sulfonylpiperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 578.67 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[1-[6-(dimethylamino)naphthalen-2-yl]sulfonylpiperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169311154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).