3-[3-oxo-7-[5-[6-(trifluoromethyl)spiro[2H-furo[3,2-b]pyridine-3,4'-piperidine]-1'-yl]pentyl]-1H-isoindol-2-yl]piperidine-2,6-dione

C30H33F3N4O4 — CID 178078021

About 3-[3-oxo-7-[5-[6-(trifluoromethyl)spiro[2H-furo[3,2-b]pyridine-3,4'-piperidine]-1'-yl]pentyl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-7-[5-[6-(trifluoromethyl)spiro[2H-furo[3,2-b]pyridine-3,4'-piperidine]-1'-yl]pentyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 178078021) has the molecular formula C30H33F3N4O4 and a molecular weight of 570.61 g/mol. Its IUPAC name is 3-[3-oxo-7-[5-[6-(trifluoromethyl)spiro[2H-furo[3,2-b]pyridine-3,4'-piperidine]-1'-yl]pentyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-oxo-7-[5-[6-(trifluoromethyl)spiro[2H-furo[3,2-b]pyridine-3,4'-piperidine]-1'-yl]pentyl]-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 178078021
• Molecular Formula: C30H33F3N4O4
• Molecular Weight: 570.61 g/mol
• Exact Mass: 570.25
• IUPAC Name: 3-[3-oxo-7-[5-[6-(trifluoromethyl)spiro[2H-furo[3,2-b]pyridine-3,4'-piperidine]-1'-yl]pentyl]-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3c(CCCCCN4CCC5(CC4)COc4cc(C(F)(F)F)cnc45)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C30H33F3N4O4/c31-30(32,33)20-15-24-26(34-16-20)29(18-41-24)10-13-36(14-11-29)12-3-1-2-5-19-6-4-7-21-22(19)17-37(28(21)40)23-8-9-25(38)35-27(23)39/h4,6-7,15-16,23H,1-3,5,8-14,17-18H2,(H,35,38,39)
• InChIKey: NYDCZSIJRCWROR-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.61
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
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-[3-oxo-7-[5-[6-(trifluoromethyl)spiro[2H-furo[3,2-b]pyridine-3,4'-piperidine]-1'-yl]pentyl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-oxo-7-[5-[6-(trifluoromethyl)spiro[2H-furo[3,2-b]pyridine-3,4'-piperidine]-1'-yl]pentyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 178078021) is 3-[3-oxo-7-[5-[6-(trifluoromethyl)spiro[2H-furo[3,2-b]pyridine-3,4'-piperidine]-1'-yl]pentyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-oxo-7-[5-[6-(trifluoromethyl)spiro[2H-furo[3,2-b]pyridine-3,4'-piperidine]-1'-yl]pentyl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-oxo-7-[5-[6-(trifluoromethyl)spiro[2H-furo[3,2-b]pyridine-3,4'-piperidine]-1'-yl]pentyl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(CCCCCN4CCC5(CC4)COc4cc(C(F)(F)F)cnc45)cccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[3-oxo-7-[5-[6-(trifluoromethyl)spiro[2H-furo[3,2-b]pyridine-3,4'-piperidine]-1'-yl]pentyl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is NYDCZSIJRCWROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N4O4/c31-30(32,33)20-15-24-26(34-16-20)29(18-41-24)10-13-36(14-11-29)12-3-1-2-5-19-6-4-7-21-22(19)17-37(28(21)40)23-8-9-25(38)35-27(23)39/h4,6-7,15-16,23H,1-3,5,8-14,17-18H2,(H,35,38,39).

What are the key properties of 3-[3-oxo-7-[5-[6-(trifluoromethyl)spiro[2H-furo[3,2-b]pyridine-3,4'-piperidine]-1'-yl]pentyl]-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[3-oxo-7-[5-[6-(trifluoromethyl)spiro[2H-furo[3,2-b]pyridine-3,4'-piperidine]-1'-yl]pentyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 570.61 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-oxo-7-[5-[6-(trifluoromethyl)spiro[2H-furo[3,2-b]pyridine-3,4'-piperidine]-1'-yl]pentyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 178078021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).