3-[6-oxo-1'-[(3-pyridin-3-ylphenyl)methyl]spiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione

C31H30N4O4 — CID 169201252

About 3-[6-oxo-1'-[(3-pyridin-3-ylphenyl)methyl]spiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione

3-[6-oxo-1'-[(3-pyridin-3-ylphenyl)methyl]spiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione (PubChem CID 169201252) has the molecular formula C31H30N4O4 and a molecular weight of 522.61 g/mol. Its IUPAC name is 3-[6-oxo-1'-[(3-pyridin-3-ylphenyl)methyl]spiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-oxo-1'-[(3-pyridin-3-ylphenyl)methyl]spiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione
• PubChem CID: 169201252
• Molecular Formula: C31H30N4O4
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.23
• IUPAC Name: 3-[6-oxo-1'-[(3-pyridin-3-ylphenyl)methyl]spiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3c(ccc4c3OCC43CCN(Cc4cccc(-c5cccnc5)c4)CC3)C2=O)C(=O)N1
• InChI: InChI=1S/C31H30N4O4/c36-27-9-8-26(29(37)33-27)35-18-24-23(30(35)38)6-7-25-28(24)39-19-31(25)10-13-34(14-11-31)17-20-3-1-4-21(15-20)22-5-2-12-32-16-22/h1-7,12,15-16,26H,8-11,13-14,17-19H2,(H,33,36,37)
• InChIKey: QWRFMWNWZAOWHE-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	3.44
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-oxo-1'-[(3-pyridin-3-ylphenyl)methyl]spiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-oxo-1'-[(3-pyridin-3-ylphenyl)methyl]spiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione (CID 169201252) is 3-[6-oxo-1'-[(3-pyridin-3-ylphenyl)methyl]spiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-oxo-1'-[(3-pyridin-3-ylphenyl)methyl]spiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(ccc4c3OCC43CCN(Cc4cccc(-c5cccnc5)c4)CC3)C2=O)C(=O)N1.

What is the InChIKey of 3-[6-oxo-1'-[(3-pyridin-3-ylphenyl)methyl]spiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?

The InChIKey is QWRFMWNWZAOWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O4/c36-27-9-8-26(29(37)33-27)35-18-24-23(30(35)38)6-7-25-28(24)39-19-31(25)10-13-34(14-11-31)17-20-3-1-4-21(15-20)22-5-2-12-32-16-22/h1-7,12,15-16,26H,8-11,13-14,17-19H2,(H,33,36,37).

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

3-[6-oxo-1'-[(3-pyridin-3-ylphenyl)methyl]spiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione has a molecular weight of 522.61 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-oxo-1'-[(3-pyridin-3-ylphenyl)methyl]spiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione is sourced from PubChem (CID 169201252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).