11-(4-chlorophenyl)-8-[4-(dimethylamino)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

C29H29ClN4O4S2 — CID 43847166

About 11-(4-chlorophenyl)-8-[4-(dimethylamino)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-chlorophenyl)-8-[4-(dimethylamino)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 43847166) has the molecular formula C29H29ClN4O4S2 and a molecular weight of 597.16 g/mol. Its IUPAC name is 11-(4-chlorophenyl)-8-[4-(dimethylamino)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-chlorophenyl)-8-[4-(dimethylamino)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: 43847166
• Molecular Formula: C29H29ClN4O4S2
• Molecular Weight: 597.16 g/mol
• Exact Mass: 596.13
• IUPAC Name: 11-(4-chlorophenyl)-8-[4-(dimethylamino)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: CN(C)c1ccc(C2c3sc(=O)n(CC(=O)N4CCCCC4)c3SC3C(=O)N(c4ccc(Cl)cc4)C(=O)C32)cc1
• InChI: InChI=1S/C29H29ClN4O4S2/c1-31(2)19-10-6-17(7-11-19)22-23-24(27(37)34(26(23)36)20-12-8-18(30)9-13-20)39-28-25(22)40-29(38)33(28)16-21(35)32-14-4-3-5-15-32/h6-13,22-24H,3-5,14-16H2,1-2H3
• InChIKey: DAGKZNXQARHWJJ-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 82.93 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.16
LogP ≤ 5	4.44
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-chlorophenyl)-8-[4-(dimethylamino)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-chlorophenyl)-8-[4-(dimethylamino)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 43847166) is 11-(4-chlorophenyl)-8-[4-(dimethylamino)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-chlorophenyl)-8-[4-(dimethylamino)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-chlorophenyl)-8-[4-(dimethylamino)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 CN(C)c1ccc(C2c3sc(=O)n(CC(=O)N4CCCCC4)c3SC3C(=O)N(c4ccc(Cl)cc4)C(=O)C32)cc1.

What is the InChIKey of 11-(4-chlorophenyl)-8-[4-(dimethylamino)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 DAGKZNXQARHWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O4S2/c1-31(2)19-10-6-17(7-11-19)22-23-24(27(37)34(26(23)36)20-12-8-18(30)9-13-20)39-28-25(22)40-29(38)33(28)16-21(35)32-14-4-3-5-15-32/h6-13,22-24H,3-5,14-16H2,1-2H3.

What are the key properties of 11-(4-chlorophenyl)-8-[4-(dimethylamino)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-chlorophenyl)-8-[4-(dimethylamino)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 597.16 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4-chlorophenyl)-8-[4-(dimethylamino)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 43847166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).