(1R,8R,9R)-11-(4-chlorophenyl)-8-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

C27H24ClN3O5S2 — CID 19254209

About (1R,8R,9R)-11-(4-chlorophenyl)-8-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

(1R,8R,9R)-11-(4-chlorophenyl)-8-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 19254209) has the molecular formula C27H24ClN3O5S2 and a molecular weight of 570.09 g/mol. Its IUPAC name is (1R,8R,9R)-11-(4-chlorophenyl)-8-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

Molecular Properties

• Compound Name: (1R,8R,9R)-11-(4-chlorophenyl)-8-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• PubChem CID: 19254209
• Molecular Formula: C27H24ClN3O5S2
• Molecular Weight: 570.09 g/mol
• Exact Mass: 569.08
• IUPAC Name: (1R,8R,9R)-11-(4-chlorophenyl)-8-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• SMILES: O=C(COc1cccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]23)c1)N1CCCCC1
• InChI: InChI=1S/C27H24ClN3O5S2/c28-16-7-9-17(10-8-16)31-25(33)21-20(22-24(29-27(35)38-22)37-23(21)26(31)34)15-5-4-6-18(13-15)36-14-19(32)30-11-2-1-3-12-30/h4-10,13,20-21,23H,1-3,11-12,14H2,(H,29,35)/t20-,21-,23+/m0/s1
• InChIKey: VIWBPUZLIVNVJP-QNWVGRARSA-N
• XLogP: 4.28
• TPSA: 99.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.09
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 (1R,8R,9R)-11-(4-chlorophenyl)-8-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The IUPAC name of (1R,8R,9R)-11-(4-chlorophenyl)-8-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 19254209) is (1R,8R,9R)-11-(4-chlorophenyl)-8-[3-(2-oxo-2-piperidin-1-ylethoxy)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 (1R,8R,9R)-11-(4-chlorophenyl)-8-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The canonical SMILES for (1R,8R,9R)-11-(4-chlorophenyl)-8-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is O=C(COc1cccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]23)c1)N1CCCCC1.

What is the InChIKey of (1R,8R,9R)-11-(4-chlorophenyl)-8-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The InChIKey is VIWBPUZLIVNVJP-QNWVGRARSA-N. The full InChI is InChI=1S/C27H24ClN3O5S2/c28-16-7-9-17(10-8-16)31-25(33)21-20(22-24(29-27(35)38-22)37-23(21)26(31)34)15-5-4-6-18(13-15)36-14-19(32)30-11-2-1-3-12-30/h4-10,13,20-21,23H,1-3,11-12,14H2,(H,29,35)/t20-,21-,23+/m0/s1.

What are the key properties of (1R,8R,9R)-11-(4-chlorophenyl)-8-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

(1R,8R,9R)-11-(4-chlorophenyl)-8-[3-(2-oxo-2-piperidin-1-ylethoxy)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 570.09 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,8R,9R)-11-(4-chlorophenyl)-8-[3-(2-oxo-2-piperidin-1-ylethoxy)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 19254209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).