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

C27H25N3O6S2 — CID 19249228

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

(1R,8R,9R)-8-(2-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 19249228) has the molecular formula C27H25N3O6S2 and a molecular weight of 551.65 g/mol. Its IUPAC name is (1R,8R,9R)-8-(2-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-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)-8-(2-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• PubChem CID: 19249228
• Molecular Formula: C27H25N3O6S2
• Molecular Weight: 551.65 g/mol
• Exact Mass: 551.12
• IUPAC Name: (1R,8R,9R)-8-(2-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• SMILES: COc1ccccc1[C@@H]1c2sc(=O)n(CC(=O)N3CCOCC3)c2S[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12
• InChI: InChI=1S/C27H25N3O6S2/c1-35-18-10-6-5-9-17(18)20-21-22(25(33)30(24(21)32)16-7-3-2-4-8-16)37-26-23(20)38-27(34)29(26)15-19(31)28-11-13-36-14-12-28/h2-10,20-22H,11-15H2,1H3/t20-,21-,22+/m0/s1
• InChIKey: KFZAZKBYXYBDTN-FDFHNCONSA-N
• XLogP: 2.57
• TPSA: 98.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.65
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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)-8-(2-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-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)-8-(2-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 19249228) is (1R,8R,9R)-8-(2-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-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)-8-(2-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-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)-8-(2-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is COc1ccccc1[C@@H]1c2sc(=O)n(CC(=O)N3CCOCC3)c2S[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12.

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

The InChIKey is KFZAZKBYXYBDTN-FDFHNCONSA-N. The full InChI is InChI=1S/C27H25N3O6S2/c1-35-18-10-6-5-9-17(18)20-21-22(25(33)30(24(21)32)16-7-3-2-4-8-16)37-26-23(20)38-27(34)29(26)15-19(31)28-11-13-36-14-12-28/h2-10,20-22H,11-15H2,1H3/t20-,21-,22+/m0/s1.

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

(1R,8R,9R)-8-(2-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-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 551.65 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,8R,9R)-8-(2-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-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 19249228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).