[4-[(1R,2R,6S,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] 2-(4-methoxyphenyl)acetate

C26H23NO5 — CID 169217111

IUPAC[4-[(1R,2R,6S,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] 2-(4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)Oc2ccc(N3C(=O)[C@@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@@H]56)[C@@H]4C3=O)cc2)cc1
InChIInChI=1S/C26H23NO5/c1-31-16-6-2-14(3-7-16)12-22(28)32-17-8-4-15(5-9-17)27-25(29)23-18-10-11-19(21-13-20(18)21)24(23)26(27)30/h2-11,18-21,23-24H,12-13H2,1H3/t18-,19+,20+,21-,23-,24+
InChIKeyXLHFQLDDVBIRQN-LIPMMYQYSA-N
MW429.47 g/mol
LogP3.40
Rot. Bonds5

About [4-[(1R,2R,6S,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] 2-(4-methoxyphenyl)acetate

[4-[(1R,2R,6S,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] 2-(4-methoxyphenyl)acetate (PubChem CID 169217111) has the molecular formula C26H23NO5 and a molecular weight of 429.47 g/mol. Its IUPAC name is [4-[(1R,2R,6S,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] 2-(4-methoxyphenyl)acetate.

Molecular Properties

Compound Name[4-[(1R,2R,6S,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] 2-(4-methoxyphenyl)acetate
PubChem CID169217111
Molecular FormulaC26H23NO5
Molecular Weight429.47 g/mol
Exact Mass429.16
IUPAC Name[4-[(1R,2R,6S,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] 2-(4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)Oc2ccc(N3C(=O)[C@@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@@H]56)[C@@H]4C3=O)cc2)cc1
InChIInChI=1S/C26H23NO5/c1-31-16-6-2-14(3-7-16)12-22(28)32-17-8-4-15(5-9-17)27-25(29)23-18-10-11-19(21-13-20(18)21)24(23)26(27)30/h2-11,18-21,23-24H,12-13H2,1H3/t18-,19+,20+,21-,23-,24+
InChIKeyXLHFQLDDVBIRQN-LIPMMYQYSA-N
XLogP3.40
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze [4-[(1R,2R,6S,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] 2-(4-methoxyphenyl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(1R,2R,6S,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] 2-(4-methoxyphenyl)acetate?
The IUPAC name of [4-[(1R,2R,6S,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] 2-(4-methoxyphenyl)acetate (CID 169217111) is [4-[(1R,2R,6S,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] 2-(4-methoxyphenyl)acetate.
What is the SMILES notation for [4-[(1R,2R,6S,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] 2-(4-methoxyphenyl)acetate?
The canonical SMILES for [4-[(1R,2R,6S,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] 2-(4-methoxyphenyl)acetate is COc1ccc(CC(=O)Oc2ccc(N3C(=O)[C@@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@@H]56)[C@@H]4C3=O)cc2)cc1.
What is the InChIKey of [4-[(1R,2R,6S,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] 2-(4-methoxyphenyl)acetate?
The InChIKey is XLHFQLDDVBIRQN-LIPMMYQYSA-N. The full InChI is InChI=1S/C26H23NO5/c1-31-16-6-2-14(3-7-16)12-22(28)32-17-8-4-15(5-9-17)27-25(29)23-18-10-11-19(21-13-20(18)21)24(23)26(27)30/h2-11,18-21,23-24H,12-13H2,1H3/t18-,19+,20+,21-,23-,24+.
What are the key properties of [4-[(1R,2R,6S,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] 2-(4-methoxyphenyl)acetate?
[4-[(1R,2R,6S,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] 2-(4-methoxyphenyl)acetate has a molecular weight of 429.47 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R,2R,6S,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] 2-(4-methoxyphenyl)acetate is sourced from PubChem (CID 169217111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).