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

C26H24N2O4 — CID 124719443

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

2-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(4-methylphenoxy)phenyl]acetamide (PubChem CID 124719443) has the molecular formula C26H24N2O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is 2-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(4-methylphenoxy)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(4-methylphenoxy)phenyl]acetamide
• PubChem CID: 124719443
• Molecular Formula: C26H24N2O4
• Molecular Weight: 428.49 g/mol
• Exact Mass: 428.17
• IUPAC Name: 2-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(4-methylphenoxy)phenyl]acetamide
• SMILES: Cc1ccc(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/C26H24N2O4/c1-14-2-6-16(7-3-14)32-17-8-4-15(5-9-17)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+/m0/s1
• InChIKey: HDGXAMFZBUFNBI-PYSZQBSGSA-N
• XLogP: 3.78
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.49
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 2-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(4-methylphenoxy)phenyl]acetamide (CID 124719443) is 2-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(4-methylphenoxy)phenyl]acetamide.

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

The canonical SMILES for 2-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(4-methylphenoxy)phenyl]acetamide is Cc1ccc(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-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(4-methylphenoxy)phenyl]acetamide?

The InChIKey is HDGXAMFZBUFNBI-PYSZQBSGSA-N. The full InChI is InChI=1S/C26H24N2O4/c1-14-2-6-16(7-3-14)32-17-8-4-15(5-9-17)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+/m0/s1.

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

2-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(4-methylphenoxy)phenyl]acetamide has a molecular weight of 428.49 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(4-methylphenoxy)phenyl]acetamide is sourced from PubChem (CID 124719443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).