N-(4-acetylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-2-nitrobenzamide

C27H23N3O6 — CID 17259510

About N-(4-acetylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-2-nitrobenzamide

N-(4-acetylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-2-nitrobenzamide (PubChem CID 17259510) has the molecular formula C27H23N3O6 and a molecular weight of 485.50 g/mol. Its IUPAC name is N-(4-acetylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-2-nitrobenzamide.

Molecular Properties

• Compound Name: N-(4-acetylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-2-nitrobenzamide
• PubChem CID: 17259510
• Molecular Formula: C27H23N3O6
• Molecular Weight: 485.50 g/mol
• Exact Mass: 485.16
• IUPAC Name: N-(4-acetylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-2-nitrobenzamide
• SMILES: CC(=O)c1ccc(N(CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)C(=O)c2ccccc2[N+](=O)[O-])cc1
• InChI: InChI=1S/C27H23N3O6/c1-14(31)15-6-8-16(9-7-15)28(25(32)19-4-2-3-5-22(19)30(35)36)13-29-26(33)23-17-10-11-18(21-12-20(17)21)24(23)27(29)34/h2-11,17-18,20-21,23-24H,12-13H2,1H3
• InChIKey: HWLRAWHMQXVCMX-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 117.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.50
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-2-nitrobenzamide?

The IUPAC name of N-(4-acetylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-2-nitrobenzamide (CID 17259510) is N-(4-acetylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-2-nitrobenzamide.

What is the SMILES notation for N-(4-acetylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-2-nitrobenzamide?

The canonical SMILES for N-(4-acetylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-2-nitrobenzamide is CC(=O)c1ccc(N(CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)C(=O)c2ccccc2[N+](=O)[O-])cc1.

What is the InChIKey of N-(4-acetylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-2-nitrobenzamide?

The InChIKey is HWLRAWHMQXVCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O6/c1-14(31)15-6-8-16(9-7-15)28(25(32)19-4-2-3-5-22(19)30(35)36)13-29-26(33)23-17-10-11-18(21-12-20(17)21)24(23)27(29)34/h2-11,17-18,20-21,23-24H,12-13H2,1H3.

What are the key properties of N-(4-acetylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-2-nitrobenzamide?

N-(4-acetylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-2-nitrobenzamide has a molecular weight of 485.50 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-acetylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-2-nitrobenzamide is sourced from PubChem (CID 17259510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).