11-(4-bromophenyl)-8-[4-(diethylamino)phenyl]-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

C31H33BrN4O4S2 — CID 43846977

About 11-(4-bromophenyl)-8-[4-(diethylamino)phenyl]-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-(diethylamino)phenyl]-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 43846977) has the molecular formula C31H33BrN4O4S2 and a molecular weight of 669.67 g/mol. Its IUPAC name is 11-(4-bromophenyl)-8-[4-(diethylamino)phenyl]-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-(diethylamino)phenyl]-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: 43846977
• Molecular Formula: C31H33BrN4O4S2
• Molecular Weight: 669.67 g/mol
• Exact Mass: 668.11
• IUPAC Name: 11-(4-bromophenyl)-8-[4-(diethylamino)phenyl]-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: CCN(CC)c1ccc(C2c3sc(=O)n(CC(=O)N4CCCCC4)c3SC3C(=O)N(c4ccc(Br)cc4)C(=O)C32)cc1
• InChI: InChI=1S/C31H33BrN4O4S2/c1-3-33(4-2)21-12-8-19(9-13-21)24-25-26(29(39)36(28(25)38)22-14-10-20(32)11-15-22)41-30-27(24)42-31(40)35(30)18-23(37)34-16-6-5-7-17-34/h8-15,24-26H,3-7,16-18H2,1-2H3
• InChIKey: IPMDDODYKIWJGI-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 82.93 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.67
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-(diethylamino)phenyl]-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-(diethylamino)phenyl]-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 43846977) is 11-(4-bromophenyl)-8-[4-(diethylamino)phenyl]-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-(diethylamino)phenyl]-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-(diethylamino)phenyl]-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 CCN(CC)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-(diethylamino)phenyl]-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 IPMDDODYKIWJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33BrN4O4S2/c1-3-33(4-2)21-12-8-19(9-13-21)24-25-26(29(39)36(28(25)38)22-14-10-20(32)11-15-22)41-30-27(24)42-31(40)35(30)18-23(37)34-16-6-5-7-17-34/h8-15,24-26H,3-7,16-18H2,1-2H3.

What are the key properties of 11-(4-bromophenyl)-8-[4-(diethylamino)phenyl]-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-(diethylamino)phenyl]-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 669.67 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4-bromophenyl)-8-[4-(diethylamino)phenyl]-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 43846977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).