3-[7-[3-(5-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C28H30ClN3O5 — CID 146479746

About 3-[7-[3-(5-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[3-(5-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 146479746) has the molecular formula C28H30ClN3O5 and a molecular weight of 524.02 g/mol. Its IUPAC name is 3-[7-[3-(5-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[3-(5-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 146479746
• Molecular Formula: C28H30ClN3O5
• Molecular Weight: 524.02 g/mol
• Exact Mass: 523.19
• IUPAC Name: 3-[7-[3-(5-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3c(OCCCN4CCC5(CC4)OCc4ccc(Cl)cc45)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C28H30ClN3O5/c29-19-6-5-18-17-37-28(22(18)15-19)9-12-31(13-10-28)11-2-14-36-24-4-1-3-20-21(24)16-32(27(20)35)23-7-8-25(33)30-26(23)34/h1,3-6,15,23H,2,7-14,16-17H2,(H,30,33,34)
• InChIKey: DRSJWHGKITXRFS-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.02
LogP ≤ 5	3.39
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-[7-[3-(5-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[3-(5-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 146479746) is 3-[7-[3-(5-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[3-(5-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[3-(5-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(OCCCN4CCC5(CC4)OCc4ccc(Cl)cc45)cccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[7-[3-(5-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is DRSJWHGKITXRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O5/c29-19-6-5-18-17-37-28(22(18)15-19)9-12-31(13-10-28)11-2-14-36-24-4-1-3-20-21(24)16-32(27(20)35)23-7-8-25(33)30-26(23)34/h1,3-6,15,23H,2,7-14,16-17H2,(H,30,33,34).

What are the key properties of 3-[7-[3-(5-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[3-(5-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 524.02 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[3-(5-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 146479746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).