ethyl 4-[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)-en-11-yl]benzoate

About ethyl 4-[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)-en-11-yl]benzoate

ethyl 4-[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)-en-11-yl]benzoate (PubChem CID 16558384) has the molecular formula C31H31N3O7S2 and a molecular weight of 621.74 g/mol. Its IUPAC name is ethyl 4-[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)-en-11-yl]benzoate.

Molecular Properties

Compound Name	ethyl 4-[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)-en-11-yl]benzoate
PubChem CID	16558384
Molecular Formula	C31H31N3O7S2
Molecular Weight	621.74 g/mol
Exact Mass	621.16
IUPAC Name	ethyl 4-[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)-en-11-yl]benzoate
SMILES	CCOC(=O)c1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)N4CCCCC4)C(c4ccc(OC)cc4)C3C2=O)cc1
InChI	InChI=1S/C31H31N3O7S2/c1-3-41-30(38)19-7-11-20(12-8-19)34-27(36)24-23(18-9-13-21(40-2)14-10-18)26-29(42-25(24)28(34)37)33(31(39)43-26)17-22(35)32-15-5-4-6-16-32/h7-14,23-25H,3-6,15-17H2,1-2H3
InChIKey	NIDDXUNZAYMOKD-UHFFFAOYSA-N
XLogP	3.90
TPSA	115.22 Å²
H-Bond Donors
H-Bond Acceptors	10
Rotatable Bonds	7
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.74
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[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)-en-11-yl]benzoate?

The IUPAC name of ethyl 4-[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)-en-11-yl]benzoate (CID 16558384) is ethyl 4-[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)-en-11-yl]benzoate.

What is the SMILES notation for ethyl 4-[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)-en-11-yl]benzoate?

The canonical SMILES for ethyl 4-[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)-en-11-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)N4CCCCC4)C(c4ccc(OC)cc4)C3C2=O)cc1.

What is the InChIKey of ethyl 4-[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)-en-11-yl]benzoate?

The InChIKey is NIDDXUNZAYMOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O7S2/c1-3-41-30(38)19-7-11-20(12-8-19)34-27(36)24-23(18-9-13-21(40-2)14-10-18)26-29(42-25(24)28(34)37)33(31(39)43-26)17-22(35)32-15-5-4-6-16-32/h7-14,23-25H,3-6,15-17H2,1-2H3.

What are the key properties of ethyl 4-[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)-en-11-yl]benzoate?

ethyl 4-[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)-en-11-yl]benzoate has a molecular weight of 621.74 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[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)-en-11-yl]benzoate is sourced from PubChem (CID 16558384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).