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

C28H26ClN3O6S2 — CID 19254785

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

(1R,8R,9R)-8-[5-chloro-2-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-11-(4-methoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 19254785) has the molecular formula C28H26ClN3O6S2 and a molecular weight of 600.12 g/mol. Its IUPAC name is (1R,8R,9R)-8-[5-chloro-2-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-11-(4-methoxyphenyl)-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)-8-[5-chloro-2-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-11-(4-methoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• PubChem CID: 19254785
• Molecular Formula: C28H26ClN3O6S2
• Molecular Weight: 600.12 g/mol
• Exact Mass: 599.10
• IUPAC Name: (1R,8R,9R)-8-[5-chloro-2-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-11-(4-methoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• SMILES: COc1ccc(N2C(=O)[C@H]3[C@H](c4cc(Cl)ccc4OCC(=O)N4CCCCC4)c4sc(=O)[nH]c4S[C@H]3C2=O)cc1
• InChI: InChI=1S/C28H26ClN3O6S2/c1-37-17-8-6-16(7-9-17)32-26(34)22-21(23-25(30-28(36)40-23)39-24(22)27(32)35)18-13-15(29)5-10-19(18)38-14-20(33)31-11-3-2-4-12-31/h5-10,13,21-22,24H,2-4,11-12,14H2,1H3,(H,30,36)/t21-,22-,24+/m0/s1
• InChIKey: VDUSTSGUXAXIIU-WPFOTENUSA-N
• XLogP: 4.29
• TPSA: 109.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.12
LogP ≤ 5	4.29
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 (1R,8R,9R)-8-[5-chloro-2-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-11-(4-methoxyphenyl)-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)-8-[5-chloro-2-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-11-(4-methoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 19254785) is (1R,8R,9R)-8-[5-chloro-2-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-11-(4-methoxyphenyl)-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)-8-[5-chloro-2-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-11-(4-methoxyphenyl)-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)-8-[5-chloro-2-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-11-(4-methoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is COc1ccc(N2C(=O)[C@H]3[C@H](c4cc(Cl)ccc4OCC(=O)N4CCCCC4)c4sc(=O)[nH]c4S[C@H]3C2=O)cc1.

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

The InChIKey is VDUSTSGUXAXIIU-WPFOTENUSA-N. The full InChI is InChI=1S/C28H26ClN3O6S2/c1-37-17-8-6-16(7-9-17)32-26(34)22-21(23-25(30-28(36)40-23)39-24(22)27(32)35)18-13-15(29)5-10-19(18)38-14-20(33)31-11-3-2-4-12-31/h5-10,13,21-22,24H,2-4,11-12,14H2,1H3,(H,30,36)/t21-,22-,24+/m0/s1.

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

(1R,8R,9R)-8-[5-chloro-2-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-11-(4-methoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 600.12 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,8R,9R)-8-[5-chloro-2-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-11-(4-methoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 19254785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).