(8R)-11-(4-nitrophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

C26H23N5O6S2 — CID 43846321

About (8R)-11-(4-nitrophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

(8R)-11-(4-nitrophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 43846321) has the molecular formula C26H23N5O6S2 and a molecular weight of 565.63 g/mol. Its IUPAC name is (8R)-11-(4-nitrophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

Molecular Properties

• Compound Name: (8R)-11-(4-nitrophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• PubChem CID: 43846321
• Molecular Formula: C26H23N5O6S2
• Molecular Weight: 565.63 g/mol
• Exact Mass: 565.11
• IUPAC Name: (8R)-11-(4-nitrophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• SMILES: O=C(Cn1c2c(sc1=O)[C@@H](c1cccnc1)C1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C1S2)N1CCCCC1
• InChI: InChI=1S/C26H23N5O6S2/c32-18(28-11-2-1-3-12-28)14-29-25-22(39-26(29)35)19(15-5-4-10-27-13-15)20-21(38-25)24(34)30(23(20)33)16-6-8-17(9-7-16)31(36)37/h4-10,13,19-21H,1-3,11-12,14H2/t19-,20?,21?/m0/s1
• InChIKey: CTOGBLGVVQHUMH-MWXLCCTBSA-N
• XLogP: 3.02
• TPSA: 135.72 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.63
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 (8R)-11-(4-nitrophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The IUPAC name of (8R)-11-(4-nitrophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 43846321) is (8R)-11-(4-nitrophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-8-pyridin-3-yl-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 (8R)-11-(4-nitrophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The canonical SMILES for (8R)-11-(4-nitrophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is O=C(Cn1c2c(sc1=O)[C@@H](c1cccnc1)C1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C1S2)N1CCCCC1.

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

The InChIKey is CTOGBLGVVQHUMH-MWXLCCTBSA-N. The full InChI is InChI=1S/C26H23N5O6S2/c32-18(28-11-2-1-3-12-28)14-29-25-22(39-26(29)35)19(15-5-4-10-27-13-15)20-21(38-25)24(34)30(23(20)33)16-6-8-17(9-7-16)31(36)37/h4-10,13,19-21H,1-3,11-12,14H2/t19-,20?,21?/m0/s1.

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

(8R)-11-(4-nitrophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 565.63 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (8R)-11-(4-nitrophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 43846321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).