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

C33H33NO8 — CID 19645997

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

[4-[2-[2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-4-methylpentanoyl]oxyacetyl]phenyl] 3-methoxybenzoate (PubChem CID 19645997) has the molecular formula C33H33NO8 and a molecular weight of 571.63 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)-4-methylpentanoyl]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)-4-methylpentanoyl]oxyacetyl]phenyl] 3-methoxybenzoate
• PubChem CID: 19645997
• Molecular Formula: C33H33NO8
• Molecular Weight: 571.63 g/mol
• Exact Mass: 571.22
• IUPAC Name: [4-[2-[2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-4-methylpentanoyl]oxyacetyl]phenyl] 3-methoxybenzoate
• SMILES: COc1cccc(C(=O)Oc2ccc(C(=O)COC(=O)C(CC(C)C)N3C(=O)C4C5C=CC(C6CC56)C4C3=O)cc2)c1
• InChI: InChI=1S/C33H33NO8/c1-17(2)13-26(34-30(36)28-22-11-12-23(25-15-24(22)25)29(28)31(34)37)33(39)41-16-27(35)18-7-9-20(10-8-18)42-32(38)19-5-4-6-21(14-19)40-3/h4-12,14,17,22-26,28-29H,13,15-16H2,1-3H3
• InChIKey: IJSUZZXREDDODY-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 116.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.63
LogP ≤ 5	4.11
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)-4-methylpentanoyl]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)-4-methylpentanoyl]oxyacetyl]phenyl] 3-methoxybenzoate (CID 19645997) is [4-[2-[2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-4-methylpentanoyl]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)-4-methylpentanoyl]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)-4-methylpentanoyl]oxyacetyl]phenyl] 3-methoxybenzoate is COc1cccc(C(=O)Oc2ccc(C(=O)COC(=O)C(CC(C)C)N3C(=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)-4-methylpentanoyl]oxyacetyl]phenyl] 3-methoxybenzoate?

The InChIKey is IJSUZZXREDDODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33NO8/c1-17(2)13-26(34-30(36)28-22-11-12-23(25-15-24(22)25)29(28)31(34)37)33(39)41-16-27(35)18-7-9-20(10-8-18)42-32(38)19-5-4-6-21(14-19)40-3/h4-12,14,17,22-26,28-29H,13,15-16H2,1-3H3.

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)-4-methylpentanoyl]oxyacetyl]phenyl] 3-methoxybenzoate?

[4-[2-[2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-4-methylpentanoyl]oxyacetyl]phenyl] 3-methoxybenzoate has a molecular weight of 571.63 g/mol, XLogP of 4.11, 10 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)-4-methylpentanoyl]oxyacetyl]phenyl] 3-methoxybenzoate is sourced from PubChem (CID 19645997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).