(8S)-8-[4-(diethylamino)phenyl]-11-(4-nitrophenyl)-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

C31H33N5O6S2 — CID 16963629

About (8S)-8-[4-(diethylamino)phenyl]-11-(4-nitrophenyl)-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

(8S)-8-[4-(diethylamino)phenyl]-11-(4-nitrophenyl)-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 16963629) has the molecular formula C31H33N5O6S2 and a molecular weight of 635.77 g/mol. Its IUPAC name is (8S)-8-[4-(diethylamino)phenyl]-11-(4-nitrophenyl)-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: (8S)-8-[4-(diethylamino)phenyl]-11-(4-nitrophenyl)-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: 16963629
• Molecular Formula: C31H33N5O6S2
• Molecular Weight: 635.77 g/mol
• Exact Mass: 635.19
• IUPAC Name: (8S)-8-[4-(diethylamino)phenyl]-11-(4-nitrophenyl)-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([C@H]2c3sc(=O)n(CC(=O)N4CCCCC4)c3SC3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C32)cc1
• InChI: InChI=1S/C31H33N5O6S2/c1-3-32(4-2)20-10-8-19(9-11-20)24-25-26(29(39)35(28(25)38)21-12-14-22(15-13-21)36(41)42)43-30-27(24)44-31(40)34(30)18-23(37)33-16-6-5-7-17-33/h8-15,24-26H,3-7,16-18H2,1-2H3/t24-,25?,26?/m1/s1
• InChIKey: DENIKBHJOLMMCR-JDSVYEKJSA-N
• XLogP: 4.47
• TPSA: 126.07 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.77
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8S)-8-[4-(diethylamino)phenyl]-11-(4-nitrophenyl)-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 (8S)-8-[4-(diethylamino)phenyl]-11-(4-nitrophenyl)-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 16963629) is (8S)-8-[4-(diethylamino)phenyl]-11-(4-nitrophenyl)-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 (8S)-8-[4-(diethylamino)phenyl]-11-(4-nitrophenyl)-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 (8S)-8-[4-(diethylamino)phenyl]-11-(4-nitrophenyl)-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([C@H]2c3sc(=O)n(CC(=O)N4CCCCC4)c3SC3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C32)cc1.

What is the InChIKey of (8S)-8-[4-(diethylamino)phenyl]-11-(4-nitrophenyl)-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 DENIKBHJOLMMCR-JDSVYEKJSA-N. The full InChI is InChI=1S/C31H33N5O6S2/c1-3-32(4-2)20-10-8-19(9-11-20)24-25-26(29(39)35(28(25)38)21-12-14-22(15-13-21)36(41)42)43-30-27(24)44-31(40)34(30)18-23(37)33-16-6-5-7-17-33/h8-15,24-26H,3-7,16-18H2,1-2H3/t24-,25?,26?/m1/s1.

What are the key properties of (8S)-8-[4-(diethylamino)phenyl]-11-(4-nitrophenyl)-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?

(8S)-8-[4-(diethylamino)phenyl]-11-(4-nitrophenyl)-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 635.77 g/mol, XLogP of 4.47, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-8-[4-(diethylamino)phenyl]-11-(4-nitrophenyl)-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 16963629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).