8-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

C28H27N3O6S2 — CID 43852693

About 8-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

8-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 43852693) has the molecular formula C28H27N3O6S2 and a molecular weight of 565.67 g/mol. Its IUPAC name is 8-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

Molecular Properties

• Compound Name: 8-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• PubChem CID: 43852693
• Molecular Formula: C28H27N3O6S2
• Molecular Weight: 565.67 g/mol
• Exact Mass: 565.13
• IUPAC Name: 8-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• SMILES: COc1cc(C2c3sc(=O)[nH]c3SC3C(=O)N(c4ccccc4)C(=O)C32)ccc1OCC(=O)N1CCCCC1
• InChI: InChI=1S/C28H27N3O6S2/c1-36-19-14-16(10-11-18(19)37-15-20(32)30-12-6-3-7-13-30)21-22-24(38-25-23(21)39-28(35)29-25)27(34)31(26(22)33)17-8-4-2-5-9-17/h2,4-5,8-11,14,21-22,24H,3,6-7,12-13,15H2,1H3,(H,29,35)
• InChIKey: YYJZYUBYKGWIKM-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 109.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.67
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The IUPAC name of 8-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 43852693) is 8-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

What is the SMILES notation for 8-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The canonical SMILES for 8-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is COc1cc(C2c3sc(=O)[nH]c3SC3C(=O)N(c4ccccc4)C(=O)C32)ccc1OCC(=O)N1CCCCC1.

What is the InChIKey of 8-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The InChIKey is YYJZYUBYKGWIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O6S2/c1-36-19-14-16(10-11-18(19)37-15-20(32)30-12-6-3-7-13-30)21-22-24(38-25-23(21)39-28(35)29-25)27(34)31(26(22)33)17-8-4-2-5-9-17/h2,4-5,8-11,14,21-22,24H,3,6-7,12-13,15H2,1H3,(H,29,35).

What are the key properties of 8-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

8-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 565.67 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 43852693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).