methyl 4-[[3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoyl]amino]benzoate

C26H22N2O5 — CID 2936631

IUPACmethyl 4-[[3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)C4C5C=CC(C6CC56)C4C3=O)c2)cc1
InChIInChI=1S/C26H22N2O5/c1-33-26(32)13-5-7-15(8-6-13)27-23(29)14-3-2-4-16(11-14)28-24(30)21-17-9-10-18(20-12-19(17)20)22(21)25(28)31/h2-11,17-22H,12H2,1H3,(H,27,29)
InChIKeyMXPJBCSKVPHJGA-UHFFFAOYSA-N
MW442.47 g/mol
LogP3.28
Rot. Bonds4

About methyl 4-[[3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoyl]amino]benzoate

methyl 4-[[3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoyl]amino]benzoate (PubChem CID 2936631) has the molecular formula C26H22N2O5 and a molecular weight of 442.47 g/mol. Its IUPAC name is methyl 4-[[3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoyl]amino]benzoate
PubChem CID2936631
Molecular FormulaC26H22N2O5
Molecular Weight442.47 g/mol
Exact Mass442.15
IUPAC Namemethyl 4-[[3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)C4C5C=CC(C6CC56)C4C3=O)c2)cc1
InChIInChI=1S/C26H22N2O5/c1-33-26(32)13-5-7-15(8-6-13)27-23(29)14-3-2-4-16(11-14)28-24(30)21-17-9-10-18(20-12-19(17)20)22(21)25(28)31/h2-11,17-22H,12H2,1H3,(H,27,29)
InChIKeyMXPJBCSKVPHJGA-UHFFFAOYSA-N
XLogP3.28
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoyl]amino]benzoate?
The IUPAC name of methyl 4-[[3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoyl]amino]benzoate (CID 2936631) is methyl 4-[[3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)C4C5C=CC(C6CC56)C4C3=O)c2)cc1.
What is the InChIKey of methyl 4-[[3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoyl]amino]benzoate?
The InChIKey is MXPJBCSKVPHJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O5/c1-33-26(32)13-5-7-15(8-6-13)27-23(29)14-3-2-4-16(11-14)28-24(30)21-17-9-10-18(20-12-19(17)20)22(21)25(28)31/h2-11,17-22H,12H2,1H3,(H,27,29).
What are the key properties of methyl 4-[[3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoyl]amino]benzoate?
methyl 4-[[3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoyl]amino]benzoate has a molecular weight of 442.47 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoyl]amino]benzoate is sourced from PubChem (CID 2936631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).