[4-[2-[2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetyl]oxyacetyl]phenyl] 3-methoxybenzoate

C29H25NO8 — CID 19646018

About [4-[2-[2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetyl]oxyacetyl]phenyl] 3-methoxybenzoate

[4-[2-[2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetyl]oxyacetyl]phenyl] 3-methoxybenzoate (PubChem CID 19646018) has the molecular formula C29H25NO8 and a molecular weight of 515.52 g/mol. Its IUPAC name is [4-[2-[2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetyl]oxyacetyl]phenyl] 3-methoxybenzoate.

Molecular Properties

• Compound Name: [4-[2-[2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetyl]oxyacetyl]phenyl] 3-methoxybenzoate
• PubChem CID: 19646018
• Molecular Formula: C29H25NO8
• Molecular Weight: 515.52 g/mol
• Exact Mass: 515.16
• IUPAC Name: [4-[2-[2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetyl]oxyacetyl]phenyl] 3-methoxybenzoate
• SMILES: COc1cccc(C(=O)Oc2ccc(C(=O)COC(=O)CN3C(=O)C4C5C=CC(C6CC56)C4C3=O)cc2)c1
• InChI: InChI=1S/C29H25NO8/c1-36-18-4-2-3-16(11-18)29(35)38-17-7-5-15(6-8-17)23(31)14-37-24(32)13-30-27(33)25-19-9-10-20(22-12-21(19)22)26(25)28(30)34/h2-11,19-22,25-26H,12-14H2,1H3
• InChIKey: SEHZUMNXZKNJHW-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 116.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.52
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetyl]oxyacetyl]phenyl] 3-methoxybenzoate?

The IUPAC name of [4-[2-[2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetyl]oxyacetyl]phenyl] 3-methoxybenzoate (CID 19646018) is [4-[2-[2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetyl]oxyacetyl]phenyl] 3-methoxybenzoate.

What is the SMILES notation for [4-[2-[2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetyl]oxyacetyl]phenyl] 3-methoxybenzoate?

The canonical SMILES for [4-[2-[2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetyl]oxyacetyl]phenyl] 3-methoxybenzoate is COc1cccc(C(=O)Oc2ccc(C(=O)COC(=O)CN3C(=O)C4C5C=CC(C6CC56)C4C3=O)cc2)c1.

What is the InChIKey of [4-[2-[2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetyl]oxyacetyl]phenyl] 3-methoxybenzoate?

The InChIKey is SEHZUMNXZKNJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO8/c1-36-18-4-2-3-16(11-18)29(35)38-17-7-5-15(6-8-17)23(31)14-37-24(32)13-30-27(33)25-19-9-10-20(22-12-21(19)22)26(25)28(30)34/h2-11,19-22,25-26H,12-14H2,1H3.

What are the key properties of [4-[2-[2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetyl]oxyacetyl]phenyl] 3-methoxybenzoate?

[4-[2-[2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetyl]oxyacetyl]phenyl] 3-methoxybenzoate has a molecular weight of 515.52 g/mol, XLogP of 2.69, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetyl]oxyacetyl]phenyl] 3-methoxybenzoate is sourced from PubChem (CID 19646018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).