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

C27H25ClN2O4 — CID 19646440

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

N-(5-chloro-2-methylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-3-methoxybenzamide (PubChem CID 19646440) has the molecular formula C27H25ClN2O4 and a molecular weight of 476.96 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-methylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-3-methoxybenzamide
• PubChem CID: 19646440
• Molecular Formula: C27H25ClN2O4
• Molecular Weight: 476.96 g/mol
• Exact Mass: 476.15
• IUPAC Name: N-(5-chloro-2-methylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-3-methoxybenzamide
• SMILES: COc1cccc(C(=O)N(CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)c2cc(Cl)ccc2C)c1
• InChI: InChI=1S/C27H25ClN2O4/c1-14-6-7-16(28)11-22(14)29(25(31)15-4-3-5-17(10-15)34-2)13-30-26(32)23-18-8-9-19(21-12-20(18)21)24(23)27(30)33/h3-11,18-21,23-24H,12-13H2,1-2H3
• InChIKey: LFRNVYSIKOUEAW-UHFFFAOYSA-N
• XLogP: 4.31
• 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	476.96
LogP ≤ 5	4.31
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 N-(5-chloro-2-methylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-3-methoxybenzamide?

The IUPAC name of N-(5-chloro-2-methylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-3-methoxybenzamide (CID 19646440) is N-(5-chloro-2-methylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-3-methoxybenzamide.

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

The canonical SMILES for N-(5-chloro-2-methylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-3-methoxybenzamide is COc1cccc(C(=O)N(CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)c2cc(Cl)ccc2C)c1.

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

The InChIKey is LFRNVYSIKOUEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O4/c1-14-6-7-16(28)11-22(14)29(25(31)15-4-3-5-17(10-15)34-2)13-30-26(32)23-18-8-9-19(21-12-20(18)21)24(23)27(30)33/h3-11,18-21,23-24H,12-13H2,1-2H3.

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

N-(5-chloro-2-methylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-3-methoxybenzamide has a molecular weight of 476.96 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-methylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-3-methoxybenzamide is sourced from PubChem (CID 19646440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).