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

C29H32ClN3O5 — CID 146479903

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

3-[7-[4-(5-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 146479903) has the molecular formula C29H32ClN3O5 and a molecular weight of 538.04 g/mol. Its IUPAC name is 3-[7-[4-(5-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[4-(5-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 146479903
• Molecular Formula: C29H32ClN3O5
• Molecular Weight: 538.04 g/mol
• Exact Mass: 537.20
• IUPAC Name: 3-[7-[4-(5-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3c(OCCCCN4CCC5(CC4)OCc4ccc(Cl)cc45)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C29H32ClN3O5/c30-20-7-6-19-18-38-29(23(19)16-20)10-13-32(14-11-29)12-1-2-15-37-25-5-3-4-21-22(25)17-33(28(21)36)24-8-9-26(34)31-27(24)35/h3-7,16,24H,1-2,8-15,17-18H2,(H,31,34,35)
• InChIKey: NQMJGHBTPLFGPW-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.04
LogP ≤ 5	3.78
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-[4-(5-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[4-(5-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 146479903) is 3-[7-[4-(5-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[7-[4-(5-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(OCCCCN4CCC5(CC4)OCc4ccc(Cl)cc45)cccc3C2=O)C(=O)N1.

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

The InChIKey is NQMJGHBTPLFGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN3O5/c30-20-7-6-19-18-38-29(23(19)16-20)10-13-32(14-11-29)12-1-2-15-37-25-5-3-4-21-22(25)17-33(28(21)36)24-8-9-26(34)31-27(24)35/h3-7,16,24H,1-2,8-15,17-18H2,(H,31,34,35).

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

3-[7-[4-(5-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 538.04 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[4-(5-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 146479903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).