8-(4-methoxyphenyl)-5,10,12-trioxo-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide

C23H24N4O6S2 — CID 21227078

About 8-(4-methoxyphenyl)-5,10,12-trioxo-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide

8-(4-methoxyphenyl)-5,10,12-trioxo-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide (PubChem CID 21227078) has the molecular formula C23H24N4O6S2 and a molecular weight of 516.60 g/mol. Its IUPAC name is 8-(4-methoxyphenyl)-5,10,12-trioxo-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide.

Molecular Properties

• Compound Name: 8-(4-methoxyphenyl)-5,10,12-trioxo-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide
• PubChem CID: 21227078
• Molecular Formula: C23H24N4O6S2
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.11
• IUPAC Name: 8-(4-methoxyphenyl)-5,10,12-trioxo-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide
• SMILES: COc1ccc(C2c3sc(=O)n(CC(=O)N4CCCCC4)c3SC3C(=O)N(C(N)=O)C(=O)C32)cc1
• InChI: InChI=1S/C23H24N4O6S2/c1-33-13-7-5-12(6-8-13)15-16-17(20(30)27(19(16)29)22(24)31)34-21-18(15)35-23(32)26(21)11-14(28)25-9-3-2-4-10-25/h5-8,15-17H,2-4,9-11H2,1H3,(H2,24,31)
• InChIKey: RYRBDVIXCYWPKD-UHFFFAOYSA-N
• XLogP: 1.60
• TPSA: 132.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(4-methoxyphenyl)-5,10,12-trioxo-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide?

The IUPAC name of 8-(4-methoxyphenyl)-5,10,12-trioxo-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide (CID 21227078) is 8-(4-methoxyphenyl)-5,10,12-trioxo-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide.

What is the SMILES notation for 8-(4-methoxyphenyl)-5,10,12-trioxo-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide?

The canonical SMILES for 8-(4-methoxyphenyl)-5,10,12-trioxo-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide is COc1ccc(C2c3sc(=O)n(CC(=O)N4CCCCC4)c3SC3C(=O)N(C(N)=O)C(=O)C32)cc1.

What is the InChIKey of 8-(4-methoxyphenyl)-5,10,12-trioxo-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide?

The InChIKey is RYRBDVIXCYWPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O6S2/c1-33-13-7-5-12(6-8-13)15-16-17(20(30)27(19(16)29)22(24)31)34-21-18(15)35-23(32)26(21)11-14(28)25-9-3-2-4-10-25/h5-8,15-17H,2-4,9-11H2,1H3,(H2,24,31).

What are the key properties of 8-(4-methoxyphenyl)-5,10,12-trioxo-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide?

8-(4-methoxyphenyl)-5,10,12-trioxo-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide has a molecular weight of 516.60 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-methoxyphenyl)-5,10,12-trioxo-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide is sourced from PubChem (CID 21227078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).