(1R,8R,9R)-11-(4-methylphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

C27H25N3O5S2 — CID 19247328

About (1R,8R,9R)-11-(4-methylphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

(1R,8R,9R)-11-(4-methylphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 19247328) has the molecular formula C27H25N3O5S2 and a molecular weight of 535.65 g/mol. Its IUPAC name is (1R,8R,9R)-11-(4-methylphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-8-phenyl-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)-11-(4-methylphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• PubChem CID: 19247328
• Molecular Formula: C27H25N3O5S2
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.12
• IUPAC Name: (1R,8R,9R)-11-(4-methylphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• SMILES: Cc1ccc(N2C(=O)[C@H]3[C@H](c4ccccc4)c4sc(=O)n(CC(=O)N5CCOCC5)c4S[C@H]3C2=O)cc1
• InChI: InChI=1S/C27H25N3O5S2/c1-16-7-9-18(10-8-16)30-24(32)21-20(17-5-3-2-4-6-17)23-26(36-22(21)25(30)33)29(27(34)37-23)15-19(31)28-11-13-35-14-12-28/h2-10,20-22H,11-15H2,1H3/t20-,21-,22+/m0/s1
• InChIKey: GAHPMLSXDWSRJN-FDFHNCONSA-N
• XLogP: 2.87
• TPSA: 88.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 (1R,8R,9R)-11-(4-methylphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-8-phenyl-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)-11-(4-methylphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 19247328) is (1R,8R,9R)-11-(4-methylphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-8-phenyl-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)-11-(4-methylphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-8-phenyl-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)-11-(4-methylphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is Cc1ccc(N2C(=O)[C@H]3[C@H](c4ccccc4)c4sc(=O)n(CC(=O)N5CCOCC5)c4S[C@H]3C2=O)cc1.

What is the InChIKey of (1R,8R,9R)-11-(4-methylphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The InChIKey is GAHPMLSXDWSRJN-FDFHNCONSA-N. The full InChI is InChI=1S/C27H25N3O5S2/c1-16-7-9-18(10-8-16)30-24(32)21-20(17-5-3-2-4-6-17)23-26(36-22(21)25(30)33)29(27(34)37-23)15-19(31)28-11-13-35-14-12-28/h2-10,20-22H,11-15H2,1H3/t20-,21-,22+/m0/s1.

What are the key properties of (1R,8R,9R)-11-(4-methylphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

(1R,8R,9R)-11-(4-methylphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 535.65 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,8R,9R)-11-(4-methylphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 19247328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).