ethyl 4-[(8R)-8-(4-hydroxy-3-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)-en-11-yl]benzoate

C31H31N3O8S2 — CID 43846196

About ethyl 4-[(8R)-8-(4-hydroxy-3-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)-en-11-yl]benzoate

ethyl 4-[(8R)-8-(4-hydroxy-3-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)-en-11-yl]benzoate (PubChem CID 43846196) has the molecular formula C31H31N3O8S2 and a molecular weight of 637.74 g/mol. Its IUPAC name is ethyl 4-[(8R)-8-(4-hydroxy-3-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)-en-11-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[(8R)-8-(4-hydroxy-3-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)-en-11-yl]benzoate
• PubChem CID: 43846196
• Molecular Formula: C31H31N3O8S2
• Molecular Weight: 637.74 g/mol
• Exact Mass: 637.16
• IUPAC Name: ethyl 4-[(8R)-8-(4-hydroxy-3-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)-en-11-yl]benzoate
• SMILES: CCOC(=O)c1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)N4CCCCC4)[C@@H](c4ccc(O)c(OC)c4)C3C2=O)cc1
• InChI: InChI=1S/C31H31N3O8S2/c1-3-42-30(39)17-7-10-19(11-8-17)34-27(37)24-23(18-9-12-20(35)21(15-18)41-2)26-29(43-25(24)28(34)38)33(31(40)44-26)16-22(36)32-13-5-4-6-14-32/h7-12,15,23-25,35H,3-6,13-14,16H2,1-2H3/t23-,24?,25?/m0/s1
• InChIKey: PFEJNYYDKLVTLH-KAVZGVEFSA-N
• XLogP: 3.61
• TPSA: 135.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.74
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 ethyl 4-[(8R)-8-(4-hydroxy-3-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)-en-11-yl]benzoate?

The IUPAC name of ethyl 4-[(8R)-8-(4-hydroxy-3-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)-en-11-yl]benzoate (CID 43846196) is ethyl 4-[(8R)-8-(4-hydroxy-3-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)-en-11-yl]benzoate.

What is the SMILES notation for ethyl 4-[(8R)-8-(4-hydroxy-3-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)-en-11-yl]benzoate?

The canonical SMILES for ethyl 4-[(8R)-8-(4-hydroxy-3-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)-en-11-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)N4CCCCC4)[C@@H](c4ccc(O)c(OC)c4)C3C2=O)cc1.

What is the InChIKey of ethyl 4-[(8R)-8-(4-hydroxy-3-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)-en-11-yl]benzoate?

The InChIKey is PFEJNYYDKLVTLH-KAVZGVEFSA-N. The full InChI is InChI=1S/C31H31N3O8S2/c1-3-42-30(39)17-7-10-19(11-8-17)34-27(37)24-23(18-9-12-20(35)21(15-18)41-2)26-29(43-25(24)28(34)38)33(31(40)44-26)16-22(36)32-13-5-4-6-14-32/h7-12,15,23-25,35H,3-6,13-14,16H2,1-2H3/t23-,24?,25?/m0/s1.

What are the key properties of ethyl 4-[(8R)-8-(4-hydroxy-3-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)-en-11-yl]benzoate?

ethyl 4-[(8R)-8-(4-hydroxy-3-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)-en-11-yl]benzoate has a molecular weight of 637.74 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(8R)-8-(4-hydroxy-3-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)-en-11-yl]benzoate is sourced from PubChem (CID 43846196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).