3-[3-oxo-7-[[4-(piperidine-1-carbonyl)phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione

C26H27N3O4S — CID 155558876

IUPAC3-[3-oxo-7-[[4-(piperidine-1-carbonyl)phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(SCc4ccc(C(=O)N5CCCCC5)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C26H27N3O4S/c30-23-12-11-21(24(31)27-23)29-15-20-19(26(29)33)5-4-6-22(20)34-16-17-7-9-18(10-8-17)25(32)28-13-2-1-3-14-28/h4-10,21H,1-3,11-16H2,(H,27,30,31)
InChIKeyYREZRIBYHQVZCY-UHFFFAOYSA-N
MW477.59 g/mol
LogP3.37
Rot. Bonds5

About 3-[3-oxo-7-[[4-(piperidine-1-carbonyl)phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-7-[[4-(piperidine-1-carbonyl)phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 155558876) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is 3-[3-oxo-7-[[4-(piperidine-1-carbonyl)phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-7-[[4-(piperidine-1-carbonyl)phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID155558876
Molecular FormulaC26H27N3O4S
Molecular Weight477.59 g/mol
Exact Mass477.17
IUPAC Name3-[3-oxo-7-[[4-(piperidine-1-carbonyl)phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(SCc4ccc(C(=O)N5CCCCC5)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C26H27N3O4S/c30-23-12-11-21(24(31)27-23)29-15-20-19(26(29)33)5-4-6-22(20)34-16-17-7-9-18(10-8-17)25(32)28-13-2-1-3-14-28/h4-10,21H,1-3,11-16H2,(H,27,30,31)
InChIKeyYREZRIBYHQVZCY-UHFFFAOYSA-N
XLogP3.37
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-7-[[4-(piperidine-1-carbonyl)phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-7-[[4-(piperidine-1-carbonyl)phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 155558876) is 3-[3-oxo-7-[[4-(piperidine-1-carbonyl)phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-7-[[4-(piperidine-1-carbonyl)phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-7-[[4-(piperidine-1-carbonyl)phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(SCc4ccc(C(=O)N5CCCCC5)cc4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-7-[[4-(piperidine-1-carbonyl)phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is YREZRIBYHQVZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4S/c30-23-12-11-21(24(31)27-23)29-15-20-19(26(29)33)5-4-6-22(20)34-16-17-7-9-18(10-8-17)25(32)28-13-2-1-3-14-28/h4-10,21H,1-3,11-16H2,(H,27,30,31).
What are the key properties of 3-[3-oxo-7-[[4-(piperidine-1-carbonyl)phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-7-[[4-(piperidine-1-carbonyl)phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 477.59 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-7-[[4-(piperidine-1-carbonyl)phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 155558876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).