8-(4-tert-butylphenyl)-11-(4-methylphenyl)-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

C32H35N3O4S2 — CID 16558145

About 8-(4-tert-butylphenyl)-11-(4-methylphenyl)-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

8-(4-tert-butylphenyl)-11-(4-methylphenyl)-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 16558145) has the molecular formula C32H35N3O4S2 and a molecular weight of 589.78 g/mol. Its IUPAC name is 8-(4-tert-butylphenyl)-11-(4-methylphenyl)-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: 8-(4-tert-butylphenyl)-11-(4-methylphenyl)-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: 16558145
• Molecular Formula: C32H35N3O4S2
• Molecular Weight: 589.78 g/mol
• Exact Mass: 589.21
• IUPAC Name: 8-(4-tert-butylphenyl)-11-(4-methylphenyl)-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: Cc1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)N4CCCCC4)C(c4ccc(C(C)(C)C)cc4)C3C2=O)cc1
• InChI: InChI=1S/C32H35N3O4S2/c1-19-8-14-22(15-9-19)35-28(37)25-24(20-10-12-21(13-11-20)32(2,3)4)27-30(40-26(25)29(35)38)34(31(39)41-27)18-23(36)33-16-6-5-7-17-33/h8-15,24-26H,5-7,16-18H2,1-4H3
• InChIKey: ODUSQRJYCHJTLS-UHFFFAOYSA-N
• XLogP: 5.32
• 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	589.78
LogP ≤ 5	5.32
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 8-(4-tert-butylphenyl)-11-(4-methylphenyl)-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 8-(4-tert-butylphenyl)-11-(4-methylphenyl)-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 16558145) is 8-(4-tert-butylphenyl)-11-(4-methylphenyl)-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 8-(4-tert-butylphenyl)-11-(4-methylphenyl)-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 8-(4-tert-butylphenyl)-11-(4-methylphenyl)-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 Cc1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)N4CCCCC4)C(c4ccc(C(C)(C)C)cc4)C3C2=O)cc1.

What is the InChIKey of 8-(4-tert-butylphenyl)-11-(4-methylphenyl)-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 ODUSQRJYCHJTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O4S2/c1-19-8-14-22(15-9-19)35-28(37)25-24(20-10-12-21(13-11-20)32(2,3)4)27-30(40-26(25)29(35)38)34(31(39)41-27)18-23(36)33-16-6-5-7-17-33/h8-15,24-26H,5-7,16-18H2,1-4H3.

What are the key properties of 8-(4-tert-butylphenyl)-11-(4-methylphenyl)-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?

8-(4-tert-butylphenyl)-11-(4-methylphenyl)-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 589.78 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-tert-butylphenyl)-11-(4-methylphenyl)-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 16558145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).