(1S,8R,9S)-8-(2-hydroxyphenyl)-11-(4-methylphenyl)-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

C28H27N3O5S2 — CID 18862123

About (1S,8R,9S)-8-(2-hydroxyphenyl)-11-(4-methylphenyl)-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

(1S,8R,9S)-8-(2-hydroxyphenyl)-11-(4-methylphenyl)-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 18862123) has the molecular formula C28H27N3O5S2 and a molecular weight of 549.67 g/mol. Its IUPAC name is (1S,8R,9S)-8-(2-hydroxyphenyl)-11-(4-methylphenyl)-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: (1S,8R,9S)-8-(2-hydroxyphenyl)-11-(4-methylphenyl)-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: 18862123
• Molecular Formula: C28H27N3O5S2
• Molecular Weight: 549.67 g/mol
• Exact Mass: 549.14
• IUPAC Name: (1S,8R,9S)-8-(2-hydroxyphenyl)-11-(4-methylphenyl)-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: Cc1ccc(N2C(=O)[C@@H]3[C@H](c4ccccc4O)c4sc(=O)n(CC(=O)N5CCCCC5)c4S[C@@H]3C2=O)cc1
• InChI: InChI=1S/C28H27N3O5S2/c1-16-9-11-17(12-10-16)31-25(34)22-21(18-7-3-4-8-19(18)32)24-27(37-23(22)26(31)35)30(28(36)38-24)15-20(33)29-13-5-2-6-14-29/h3-4,7-12,21-23,32H,2,5-6,13-15H2,1H3/t21-,22+,23-/m0/s1
• InChIKey: KXUKTSNPXUNIQO-ZRBLBEILSA-N
• XLogP: 3.73
• TPSA: 99.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.67
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
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 (1S,8R,9S)-8-(2-hydroxyphenyl)-11-(4-methylphenyl)-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 (1S,8R,9S)-8-(2-hydroxyphenyl)-11-(4-methylphenyl)-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 18862123) is (1S,8R,9S)-8-(2-hydroxyphenyl)-11-(4-methylphenyl)-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 (1S,8R,9S)-8-(2-hydroxyphenyl)-11-(4-methylphenyl)-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 (1S,8R,9S)-8-(2-hydroxyphenyl)-11-(4-methylphenyl)-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 Cc1ccc(N2C(=O)[C@@H]3[C@H](c4ccccc4O)c4sc(=O)n(CC(=O)N5CCCCC5)c4S[C@@H]3C2=O)cc1.

What is the InChIKey of (1S,8R,9S)-8-(2-hydroxyphenyl)-11-(4-methylphenyl)-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 KXUKTSNPXUNIQO-ZRBLBEILSA-N. The full InChI is InChI=1S/C28H27N3O5S2/c1-16-9-11-17(12-10-16)31-25(34)22-21(18-7-3-4-8-19(18)32)24-27(37-23(22)26(31)35)30(28(36)38-24)15-20(33)29-13-5-2-6-14-29/h3-4,7-12,21-23,32H,2,5-6,13-15H2,1H3/t21-,22+,23-/m0/s1.

What are the key properties of (1S,8R,9S)-8-(2-hydroxyphenyl)-11-(4-methylphenyl)-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?

(1S,8R,9S)-8-(2-hydroxyphenyl)-11-(4-methylphenyl)-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 549.67 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,8R,9S)-8-(2-hydroxyphenyl)-11-(4-methylphenyl)-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 18862123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).