4-[1-(2,6-dimethylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C21H30N2O3S — CID 50740151

IUPAC4-[1-(2,6-dimethylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCSCCC(C(=O)N1C(C)CCCC1C)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C21H30N2O3S/c1-12-5-4-6-13(2)22(12)19(24)16(9-10-27-3)23-20(25)17-14-7-8-15(11-14)18(17)21(23)26/h7-8,12-18H,4-6,9-11H2,1-3H3
InChIKeyIIBFPBQSWOSRIN-UHFFFAOYSA-N
MW390.55 g/mol
LogP2.70
Rot. Bonds5

About 4-[1-(2,6-dimethylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[1-(2,6-dimethylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 50740151) has the molecular formula C21H30N2O3S and a molecular weight of 390.55 g/mol. Its IUPAC name is 4-[1-(2,6-dimethylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[1-(2,6-dimethylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID50740151
Molecular FormulaC21H30N2O3S
Molecular Weight390.55 g/mol
Exact Mass390.20
IUPAC Name4-[1-(2,6-dimethylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCSCCC(C(=O)N1C(C)CCCC1C)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C21H30N2O3S/c1-12-5-4-6-13(2)22(12)19(24)16(9-10-27-3)23-20(25)17-14-7-8-15(11-14)18(17)21(23)26/h7-8,12-18H,4-6,9-11H2,1-3H3
InChIKeyIIBFPBQSWOSRIN-UHFFFAOYSA-N
XLogP2.70
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,6-dimethylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[1-(2,6-dimethylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 50740151) is 4-[1-(2,6-dimethylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[1-(2,6-dimethylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[1-(2,6-dimethylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CSCCC(C(=O)N1C(C)CCCC1C)N1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of 4-[1-(2,6-dimethylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is IIBFPBQSWOSRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3S/c1-12-5-4-6-13(2)22(12)19(24)16(9-10-27-3)23-20(25)17-14-7-8-15(11-14)18(17)21(23)26/h7-8,12-18H,4-6,9-11H2,1-3H3.
What are the key properties of 4-[1-(2,6-dimethylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[1-(2,6-dimethylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 390.55 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,6-dimethylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 50740151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).