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

C30H32ClN3O5 — CID 146480005

IUPAC3-[7-[5-(5-chloro-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(CCCCCN4CCC5(CC4)OC(=O)c4cc(Cl)ccc45)cccc3C2=O)C(=O)N1
InChIInChI=1S/C30H32ClN3O5/c31-20-8-9-24-22(17-20)29(38)39-30(24)12-15-33(16-13-30)14-3-1-2-5-19-6-4-7-21-23(19)18-34(28(21)37)25-10-11-26(35)32-27(25)36/h4,6-9,17,25H,1-3,5,10-16,18H2,(H,32,35,36)
InChIKeyXSEMTUZTGJKCOW-UHFFFAOYSA-N
MW550.06 g/mol
LogP3.98
Rot. Bonds7

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

3-[7-[5-(5-chloro-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 146480005) has the molecular formula C30H32ClN3O5 and a molecular weight of 550.06 g/mol. Its IUPAC name is 3-[7-[5-(5-chloro-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[5-(5-chloro-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID146480005
Molecular FormulaC30H32ClN3O5
Molecular Weight550.06 g/mol
Exact Mass549.20
IUPAC Name3-[7-[5-(5-chloro-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(CCCCCN4CCC5(CC4)OC(=O)c4cc(Cl)ccc45)cccc3C2=O)C(=O)N1
InChIInChI=1S/C30H32ClN3O5/c31-20-8-9-24-22(17-20)29(38)39-30(24)12-15-33(16-13-30)14-3-1-2-5-19-6-4-7-21-23(19)18-34(28(21)37)25-10-11-26(35)32-27(25)36/h4,6-9,17,25H,1-3,5,10-16,18H2,(H,32,35,36)
InChIKeyXSEMTUZTGJKCOW-UHFFFAOYSA-N
XLogP3.98
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.06
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[7-[5-(5-chloro-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]piperazine-1-carboxamide
CID 146380171
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
3-[7-(5-iodopentyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 172548311
1-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]-4-(2,4,6-trimethylphenyl)piperidine-4-carbonitrile
CID 146479765
4-(4-cyanophenyl)-1-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]piperidine-4-carbonitrile
CID 146479768
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
3-[7-(4-bromobutyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155292459
3-[7-[5-[4-isocyano-4-(4-methoxyphenyl)piperidin-1-yl]pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162769858
3-[3-oxo-7-[5-[5-(trifluoromethyl)spiro[2H-furo[2,3-c]pyridine-3,4'-piperidine]-1'-yl]pentyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 178078007
3-[7-[3-[2-[3-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 149278520
2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethyl]piperazin-1-yl]acetic acid
CID 146485105
3-[3-oxo-7-[5-[6-(trifluoromethyl)spiro[2H-furo[3,2-b]pyridine-3,4'-piperidine]-1'-yl]pentyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 178078021

Frequently Asked Questions

What is the IUPAC name of 3-[7-[5-(5-chloro-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[5-(5-chloro-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 146480005) is 3-[7-[5-(5-chloro-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[5-(5-chloro-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[5-(5-chloro-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(CCCCCN4CCC5(CC4)OC(=O)c4cc(Cl)ccc45)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[7-[5-(5-chloro-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is XSEMTUZTGJKCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN3O5/c31-20-8-9-24-22(17-20)29(38)39-30(24)12-15-33(16-13-30)14-3-1-2-5-19-6-4-7-21-23(19)18-34(28(21)37)25-10-11-26(35)32-27(25)36/h4,6-9,17,25H,1-3,5,10-16,18H2,(H,32,35,36).
What are the key properties of 3-[7-[5-(5-chloro-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[5-(5-chloro-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 550.06 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[5-(5-chloro-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 146480005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).