11-(4-bromophenyl)-8-(4-tert-butylphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

C31H32BrN3O4S2 — CID 16558225

About 11-(4-bromophenyl)-8-(4-tert-butylphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

11-(4-bromophenyl)-8-(4-tert-butylphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 16558225) has the molecular formula C31H32BrN3O4S2 and a molecular weight of 654.65 g/mol. Its IUPAC name is 11-(4-bromophenyl)-8-(4-tert-butylphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

Molecular Properties

• Compound Name: 11-(4-bromophenyl)-8-(4-tert-butylphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• PubChem CID: 16558225
• Molecular Formula: C31H32BrN3O4S2
• Molecular Weight: 654.65 g/mol
• Exact Mass: 653.10
• IUPAC Name: 11-(4-bromophenyl)-8-(4-tert-butylphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• SMILES: CC(C)(C)c1ccc(C2c3sc(=O)n(CC(=O)N4CCCCC4)c3SC3C(=O)N(c4ccc(Br)cc4)C(=O)C32)cc1
• InChI: InChI=1S/C31H32BrN3O4S2/c1-31(2,3)19-9-7-18(8-10-19)23-24-25(28(38)35(27(24)37)21-13-11-20(32)12-14-21)40-29-26(23)41-30(39)34(29)17-22(36)33-15-5-4-6-16-33/h7-14,23-25H,4-6,15-17H2,1-3H3
• InChIKey: VTRKEQQXKVCRLV-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 79.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.65
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
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 11-(4-bromophenyl)-8-(4-tert-butylphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The IUPAC name of 11-(4-bromophenyl)-8-(4-tert-butylphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 16558225) is 11-(4-bromophenyl)-8-(4-tert-butylphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-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 11-(4-bromophenyl)-8-(4-tert-butylphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The canonical SMILES for 11-(4-bromophenyl)-8-(4-tert-butylphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is CC(C)(C)c1ccc(C2c3sc(=O)n(CC(=O)N4CCCCC4)c3SC3C(=O)N(c4ccc(Br)cc4)C(=O)C32)cc1.

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

The InChIKey is VTRKEQQXKVCRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32BrN3O4S2/c1-31(2,3)19-9-7-18(8-10-19)23-24-25(28(38)35(27(24)37)21-13-11-20(32)12-14-21)40-29-26(23)41-30(39)34(29)17-22(36)33-15-5-4-6-16-33/h7-14,23-25H,4-6,15-17H2,1-3H3.

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

11-(4-bromophenyl)-8-(4-tert-butylphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 654.65 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4-bromophenyl)-8-(4-tert-butylphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 16558225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).