2-[(1R,2R,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(4-methoxyphenoxy)phenyl]acetamide

C26H24N2O5 — CID 100808267

About 2-[(1R,2R,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(4-methoxyphenoxy)phenyl]acetamide

2-[(1R,2R,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(4-methoxyphenoxy)phenyl]acetamide (PubChem CID 100808267) has the molecular formula C26H24N2O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is 2-[(1R,2R,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(4-methoxyphenoxy)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(1R,2R,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(4-methoxyphenoxy)phenyl]acetamide
• PubChem CID: 100808267
• Molecular Formula: C26H24N2O5
• Molecular Weight: 444.49 g/mol
• Exact Mass: 444.17
• IUPAC Name: 2-[(1R,2R,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(4-methoxyphenoxy)phenyl]acetamide
• SMILES: COc1ccc(Oc2ccc(NC(=O)CN3C(=O)[C@@H]4[C@@H]5C=C[C@H]([C@@H]6C[C@H]56)[C@H]4C3=O)cc2)cc1
• InChI: InChI=1S/C26H24N2O5/c1-32-15-6-8-17(9-7-15)33-16-4-2-14(3-5-16)27-22(29)13-28-25(30)23-18-10-11-19(21-12-20(18)21)24(23)26(28)31/h2-11,18-21,23-24H,12-13H2,1H3,(H,27,29)/t18-,19-,20-,21+,23-,24-/m1/s1
• InChIKey: PTYLHMPCXAJLKJ-BLLLPLFDSA-N
• XLogP: 3.48
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.49
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(4-methoxyphenoxy)phenyl]acetamide?

The IUPAC name of 2-[(1R,2R,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(4-methoxyphenoxy)phenyl]acetamide (CID 100808267) is 2-[(1R,2R,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(4-methoxyphenoxy)phenyl]acetamide.

What is the SMILES notation for 2-[(1R,2R,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(4-methoxyphenoxy)phenyl]acetamide?

The canonical SMILES for 2-[(1R,2R,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(4-methoxyphenoxy)phenyl]acetamide is COc1ccc(Oc2ccc(NC(=O)CN3C(=O)[C@@H]4[C@@H]5C=C[C@H]([C@@H]6C[C@H]56)[C@H]4C3=O)cc2)cc1.

What is the InChIKey of 2-[(1R,2R,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(4-methoxyphenoxy)phenyl]acetamide?

The InChIKey is PTYLHMPCXAJLKJ-BLLLPLFDSA-N. The full InChI is InChI=1S/C26H24N2O5/c1-32-15-6-8-17(9-7-15)33-16-4-2-14(3-5-16)27-22(29)13-28-25(30)23-18-10-11-19(21-12-20(18)21)24(23)26(28)31/h2-11,18-21,23-24H,12-13H2,1H3,(H,27,29)/t18-,19-,20-,21+,23-,24-/m1/s1.

What are the key properties of 2-[(1R,2R,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(4-methoxyphenoxy)phenyl]acetamide?

2-[(1R,2R,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(4-methoxyphenoxy)phenyl]acetamide has a molecular weight of 444.49 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,2R,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(4-methoxyphenoxy)phenyl]acetamide is sourced from PubChem (CID 100808267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).