3-[1'-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione

C28H33N5O5 — CID 176808605

About 3-[1'-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione

3-[1'-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione (PubChem CID 176808605) has the molecular formula C28H33N5O5 and a molecular weight of 519.60 g/mol. Its IUPAC name is 3-[1'-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[1'-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione
• PubChem CID: 176808605
• Molecular Formula: C28H33N5O5
• Molecular Weight: 519.60 g/mol
• Exact Mass: 519.25
• IUPAC Name: 3-[1'-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3c(ccc4c3OCC43CCN(Cc4ccnn4C4CCOCC4)CC3)C2=O)C(=O)N1
• InChI: InChI=1S/C28H33N5O5/c34-24-4-3-23(26(35)30-24)32-16-21-20(27(32)36)1-2-22-25(21)38-17-28(22)8-11-31(12-9-28)15-19-5-10-29-33(19)18-6-13-37-14-7-18/h1-2,5,10,18,23H,3-4,6-9,11-17H2,(H,30,34,35)
• InChIKey: QQXVXWHMYBENPA-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 106.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.60
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1'-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?

The IUPAC name of 3-[1'-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione (CID 176808605) is 3-[1'-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[1'-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[1'-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(ccc4c3OCC43CCN(Cc4ccnn4C4CCOCC4)CC3)C2=O)C(=O)N1.

What is the InChIKey of 3-[1'-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?

The InChIKey is QQXVXWHMYBENPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O5/c34-24-4-3-23(26(35)30-24)32-16-21-20(27(32)36)1-2-22-25(21)38-17-28(22)8-11-31(12-9-28)15-19-5-10-29-33(19)18-6-13-37-14-7-18/h1-2,5,10,18,23H,3-4,6-9,11-17H2,(H,30,34,35).

What are the key properties of 3-[1'-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?

3-[1'-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione has a molecular weight of 519.60 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1'-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione is sourced from PubChem (CID 176808605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).