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

C26H22Cl2N2O4 — CID 124716881

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

3,4-dichloro-N-[[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-(4-methoxyphenyl)benzamide (PubChem CID 124716881) has the molecular formula C26H22Cl2N2O4 and a molecular weight of 497.38 g/mol. Its IUPAC name is 3,4-dichloro-N-[[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-(4-methoxyphenyl)benzamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-(4-methoxyphenyl)benzamide
• PubChem CID: 124716881
• Molecular Formula: C26H22Cl2N2O4
• Molecular Weight: 497.38 g/mol
• Exact Mass: 496.10
• IUPAC Name: 3,4-dichloro-N-[[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-(4-methoxyphenyl)benzamide
• SMILES: COc1ccc(N(CN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)C(=O)c2ccc(Cl)c(Cl)c2)cc1
• InChI: InChI=1S/C26H22Cl2N2O4/c1-34-15-5-3-14(4-6-15)29(24(31)13-2-9-20(27)21(28)10-13)12-30-25(32)22-16-7-8-17(19-11-18(16)19)23(22)26(30)33/h2-10,16-19,22-23H,11-12H2,1H3/t16-,17-,18-,19+,22+,23+/m0/s1
• InChIKey: VAYHBOPVYGARIY-BVPHUKPHSA-N
• XLogP: 4.66
• TPSA: 66.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.38
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	0
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 3,4-dichloro-N-[[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-(4-methoxyphenyl)benzamide?

The IUPAC name of 3,4-dichloro-N-[[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-(4-methoxyphenyl)benzamide (CID 124716881) is 3,4-dichloro-N-[[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-(4-methoxyphenyl)benzamide.

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

The canonical SMILES for 3,4-dichloro-N-[[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-(4-methoxyphenyl)benzamide is COc1ccc(N(CN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)C(=O)c2ccc(Cl)c(Cl)c2)cc1.

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

The InChIKey is VAYHBOPVYGARIY-BVPHUKPHSA-N. The full InChI is InChI=1S/C26H22Cl2N2O4/c1-34-15-5-3-14(4-6-15)29(24(31)13-2-9-20(27)21(28)10-13)12-30-25(32)22-16-7-8-17(19-11-18(16)19)23(22)26(30)33/h2-10,16-19,22-23H,11-12H2,1H3/t16-,17-,18-,19+,22+,23+/m0/s1.

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

3,4-dichloro-N-[[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-(4-methoxyphenyl)benzamide has a molecular weight of 497.38 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-(4-methoxyphenyl)benzamide is sourced from PubChem (CID 124716881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).