(1R,8R,9R)-8-(3,4-dimethoxyphenyl)-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

C29H28N4O8S2 — CID 19248394

About (1R,8R,9R)-8-(3,4-dimethoxyphenyl)-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

(1R,8R,9R)-8-(3,4-dimethoxyphenyl)-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 19248394) has the molecular formula C29H28N4O8S2 and a molecular weight of 624.70 g/mol. Its IUPAC name is (1R,8R,9R)-8-(3,4-dimethoxyphenyl)-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: (1R,8R,9R)-8-(3,4-dimethoxyphenyl)-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: 19248394
• Molecular Formula: C29H28N4O8S2
• Molecular Weight: 624.70 g/mol
• Exact Mass: 624.13
• IUPAC Name: (1R,8R,9R)-8-(3,4-dimethoxyphenyl)-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: COc1ccc([C@@H]2c3sc(=O)n(CC(=O)N4CCCCC4)c3S[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]23)cc1OC
• InChI: InChI=1S/C29H28N4O8S2/c1-40-19-11-6-16(14-20(19)41-2)22-23-24(27(36)32(26(23)35)17-7-9-18(10-8-17)33(38)39)42-28-25(22)43-29(37)31(28)15-21(34)30-12-4-3-5-13-30/h6-11,14,22-24H,3-5,12-13,15H2,1-2H3/t22-,23-,24+/m0/s1
• InChIKey: AEWFAPHJBZCSRD-KMDXXIMOSA-N
• XLogP: 3.64
• TPSA: 141.29 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.70
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 (1R,8R,9R)-8-(3,4-dimethoxyphenyl)-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 (1R,8R,9R)-8-(3,4-dimethoxyphenyl)-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 19248394) is (1R,8R,9R)-8-(3,4-dimethoxyphenyl)-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 (1R,8R,9R)-8-(3,4-dimethoxyphenyl)-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 (1R,8R,9R)-8-(3,4-dimethoxyphenyl)-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 COc1ccc([C@@H]2c3sc(=O)n(CC(=O)N4CCCCC4)c3S[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]23)cc1OC.

What is the InChIKey of (1R,8R,9R)-8-(3,4-dimethoxyphenyl)-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 AEWFAPHJBZCSRD-KMDXXIMOSA-N. The full InChI is InChI=1S/C29H28N4O8S2/c1-40-19-11-6-16(14-20(19)41-2)22-23-24(27(36)32(26(23)35)17-7-9-18(10-8-17)33(38)39)42-28-25(22)43-29(37)31(28)15-21(34)30-12-4-3-5-13-30/h6-11,14,22-24H,3-5,12-13,15H2,1-2H3/t22-,23-,24+/m0/s1.

What are the key properties of (1R,8R,9R)-8-(3,4-dimethoxyphenyl)-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?

(1R,8R,9R)-8-(3,4-dimethoxyphenyl)-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 624.70 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,8R,9R)-8-(3,4-dimethoxyphenyl)-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 19248394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).