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

C25H22N2O4 — CID 124724501

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

3-[(1S,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-methoxyphenyl)benzamide (PubChem CID 124724501) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is 3-[(1S,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-methoxyphenyl)benzamide.

Molecular Properties

• Compound Name: 3-[(1S,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-methoxyphenyl)benzamide
• PubChem CID: 124724501
• Molecular Formula: C25H22N2O4
• Molecular Weight: 414.46 g/mol
• Exact Mass: 414.16
• IUPAC Name: 3-[(1S,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-methoxyphenyl)benzamide
• SMILES: COc1ccc(NC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@@H]4C3=O)c2)cc1
• InChI: InChI=1S/C25H22N2O4/c1-31-16-7-5-14(6-8-16)26-23(28)13-3-2-4-15(11-13)27-24(29)21-17-9-10-18(20-12-19(17)20)22(21)25(27)30/h2-11,17-22H,12H2,1H3,(H,26,28)/t17-,18-,19-,20-,21-,22+/m0/s1
• InChIKey: ZHDUETSVHPQFSE-KKFDQILXSA-N
• XLogP: 3.51
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.46
LogP ≤ 5	3.51
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 3-[(1S,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-methoxyphenyl)benzamide?

The IUPAC name of 3-[(1S,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-methoxyphenyl)benzamide (CID 124724501) is 3-[(1S,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-methoxyphenyl)benzamide.

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

The canonical SMILES for 3-[(1S,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-methoxyphenyl)benzamide is COc1ccc(NC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@@H]4C3=O)c2)cc1.

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

The InChIKey is ZHDUETSVHPQFSE-KKFDQILXSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-31-16-7-5-14(6-8-16)26-23(28)13-3-2-4-15(11-13)27-24(29)21-17-9-10-18(20-12-19(17)20)22(21)25(27)30/h2-11,17-22H,12H2,1H3,(H,26,28)/t17-,18-,19-,20-,21-,22+/m0/s1.

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

3-[(1S,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-methoxyphenyl)benzamide has a molecular weight of 414.46 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-methoxyphenyl)benzamide is sourced from PubChem (CID 124724501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).