2-[6-oxo-6-(3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-yl)hexyl]isoindole-1,3-dione

C26H26N2O5 — CID 90618593

IUPAC2-[6-oxo-6-(3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-yl)hexyl]isoindole-1,3-dione
SMILESO=C1OC2(CCCN(C(=O)CCCCCN3C(=O)c4ccccc4C3=O)C2)c2ccccc21
InChIInChI=1S/C26H26N2O5/c29-22(13-2-1-7-16-28-23(30)18-9-3-4-10-19(18)24(28)31)27-15-8-14-26(17-27)21-12-6-5-11-20(21)25(32)33-26/h3-6,9-12H,1-2,7-8,13-17H2
InChIKeyLPOOSFNUVUODJX-UHFFFAOYSA-N
MW446.50 g/mol
LogP3.53
Rot. Bonds6

About 2-[6-oxo-6-(3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-yl)hexyl]isoindole-1,3-dione

2-[6-oxo-6-(3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-yl)hexyl]isoindole-1,3-dione (PubChem CID 90618593) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is 2-[6-oxo-6-(3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-yl)hexyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[6-oxo-6-(3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-yl)hexyl]isoindole-1,3-dione
PubChem CID90618593
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Name2-[6-oxo-6-(3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-yl)hexyl]isoindole-1,3-dione
SMILESO=C1OC2(CCCN(C(=O)CCCCCN3C(=O)c4ccccc4C3=O)C2)c2ccccc21
InChIInChI=1S/C26H26N2O5/c29-22(13-2-1-7-16-28-23(30)18-9-3-4-10-19(18)24(28)31)27-15-8-14-26(17-27)21-12-6-5-11-20(21)25(32)33-26/h3-6,9-12H,1-2,7-8,13-17H2
InChIKeyLPOOSFNUVUODJX-UHFFFAOYSA-N
XLogP3.53
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-oxo-6-(3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-yl)hexyl]isoindole-1,3-dione?
The IUPAC name of 2-[6-oxo-6-(3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-yl)hexyl]isoindole-1,3-dione (CID 90618593) is 2-[6-oxo-6-(3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-yl)hexyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[6-oxo-6-(3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-yl)hexyl]isoindole-1,3-dione?
The canonical SMILES for 2-[6-oxo-6-(3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-yl)hexyl]isoindole-1,3-dione is O=C1OC2(CCCN(C(=O)CCCCCN3C(=O)c4ccccc4C3=O)C2)c2ccccc21.
What is the InChIKey of 2-[6-oxo-6-(3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-yl)hexyl]isoindole-1,3-dione?
The InChIKey is LPOOSFNUVUODJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5/c29-22(13-2-1-7-16-28-23(30)18-9-3-4-10-19(18)24(28)31)27-15-8-14-26(17-27)21-12-6-5-11-20(21)25(32)33-26/h3-6,9-12H,1-2,7-8,13-17H2.
What are the key properties of 2-[6-oxo-6-(3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-yl)hexyl]isoindole-1,3-dione?
2-[6-oxo-6-(3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-yl)hexyl]isoindole-1,3-dione has a molecular weight of 446.50 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-oxo-6-(3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-yl)hexyl]isoindole-1,3-dione is sourced from PubChem (CID 90618593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).