3-[7-oxo-1'-[(4-phenylthiophen-2-yl)methyl]spiro[2,5-dihydrofuro[2,3-f]isoindole-3,4'-piperidine]-6-yl]piperidine-2,6-dione

C₃₀H₂₉N₃O₄S — CID 169242351

About 3-[7-oxo-1'-[(4-phenylthiophen-2-yl)methyl]spiro[2,5-dihydrofuro[2,3-f]isoindole-3,4'-piperidine]-6-yl]piperidine-2,6-dione

3-[7-oxo-1'-[(4-phenylthiophen-2-yl)methyl]spiro[2,5-dihydrofuro[2,3-f]isoindole-3,4'-piperidine]-6-yl]piperidine-2,6-dione (PubChem CID 169242351) has the molecular formula C₃₀H₂₉N₃O₄S and a molecular weight of 527.65 g/mol. Its IUPAC name is 3-[7-oxo-1'-[(4-phenylthiophen-2-yl)methyl]spiro[2,5-dihydrofuro[2,3-f]isoindole-3,4'-piperidine]-6-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-oxo-1'-[(4-phenylthiophen-2-yl)methyl]spiro[2,5-dihydrofuro[2,3-f]isoindole-3,4'-piperidine]-6-yl]piperidine-2,6-dione
• PubChem CID: 169242351
• Molecular Formula: C₃₀H₂₉N₃O₄S
• Molecular Weight: 527.65 g/mol
• Exact Mass: 527.19
• IUPAC Name: 3-[7-oxo-1'-[(4-phenylthiophen-2-yl)methyl]spiro[2,5-dihydrofuro[2,3-f]isoindole-3,4'-piperidine]-6-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc4c(cc3C2=O)OCC42CCN(Cc3cc(-c4ccccc4)cs3)CC2)C(=O)N1
• InChI: InChI=1S/C30H29N3O4S/c34-27-7-6-25(28(35)31-27)33-15-20-13-24-26(14-23(20)29(33)36)37-18-30(24)8-10-32(11-9-30)16-22-12-21(17-38-22)19-4-2-1-3-5-19/h1-5,12-14,17,25H,6-11,15-16,18H2,(H,31,34,35)
• InChIKey: SBFUBAUUBVBXDJ-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.65
LogP ≤ 5	4.10
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-[7-oxo-1'-[(4-phenylthiophen-2-yl)methyl]spiro[2,5-dihydrofuro[2,3-f]isoindole-3,4'-piperidine]-6-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-oxo-1'-[(4-phenylthiophen-2-yl)methyl]spiro[2,5-dihydrofuro[2,3-f]isoindole-3,4'-piperidine]-6-yl]piperidine-2,6-dione (CID 169242351) is 3-[7-oxo-1'-[(4-phenylthiophen-2-yl)methyl]spiro[2,5-dihydrofuro[2,3-f]isoindole-3,4'-piperidine]-6-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-oxo-1'-[(4-phenylthiophen-2-yl)methyl]spiro[2,5-dihydrofuro[2,3-f]isoindole-3,4'-piperidine]-6-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-oxo-1'-[(4-phenylthiophen-2-yl)methyl]spiro[2,5-dihydrofuro[2,3-f]isoindole-3,4'-piperidine]-6-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc4c(cc3C2=O)OCC42CCN(Cc3cc(-c4ccccc4)cs3)CC2)C(=O)N1.

What is the InChIKey of 3-[7-oxo-1'-[(4-phenylthiophen-2-yl)methyl]spiro[2,5-dihydrofuro[2,3-f]isoindole-3,4'-piperidine]-6-yl]piperidine-2,6-dione?

The InChIKey is SBFUBAUUBVBXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O4S/c34-27-7-6-25(28(35)31-27)33-15-20-13-24-26(14-23(20)29(33)36)37-18-30(24)8-10-32(11-9-30)16-22-12-21(17-38-22)19-4-2-1-3-5-19/h1-5,12-14,17,25H,6-11,15-16,18H2,(H,31,34,35).

What are the key properties of 3-[7-oxo-1'-[(4-phenylthiophen-2-yl)methyl]spiro[2,5-dihydrofuro[2,3-f]isoindole-3,4'-piperidine]-6-yl]piperidine-2,6-dione?

3-[7-oxo-1'-[(4-phenylthiophen-2-yl)methyl]spiro[2,5-dihydrofuro[2,3-f]isoindole-3,4'-piperidine]-6-yl]piperidine-2,6-dione has a molecular weight of 527.65 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-oxo-1'-[(4-phenylthiophen-2-yl)methyl]spiro[2,5-dihydrofuro[2,3-f]isoindole-3,4'-piperidine]-6-yl]piperidine-2,6-dione is sourced from PubChem (CID 169242351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 169242351 — identifiers, structure, computed properties (public domain)

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