ethyl 4-[(1S,2R,6S,7S,8R,12S)-5-(4-methylphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate

C26H24N2O5 — CID 51666098

IUPACethyl 4-[(1S,2R,6S,7S,8R,12S)-5-(4-methylphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@H]([C@H]5ON=C(c6ccc(C)cc6)[C@H]45)[C@@H]3C2=O)cc1
InChIInChI=1S/C26H24N2O5/c1-3-32-26(31)15-8-10-16(11-9-15)28-24(29)19-17-12-18(20(19)25(28)30)23-21(17)22(27-33-23)14-6-4-13(2)5-7-14/h4-11,17-21,23H,3,12H2,1-2H3/t17-,18+,19-,20+,21+,23-/m1/s1
InChIKeyAKZGLKJMAMTSDA-IBYACTMASA-N
MW444.49 g/mol
LogP3.35
Rot. Bonds4

About ethyl 4-[(1S,2R,6S,7S,8R,12S)-5-(4-methylphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate

ethyl 4-[(1S,2R,6S,7S,8R,12S)-5-(4-methylphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate (PubChem CID 51666098) has the molecular formula C26H24N2O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is ethyl 4-[(1S,2R,6S,7S,8R,12S)-5-(4-methylphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(1S,2R,6S,7S,8R,12S)-5-(4-methylphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate
PubChem CID51666098
Molecular FormulaC26H24N2O5
Molecular Weight444.49 g/mol
Exact Mass444.17
IUPAC Nameethyl 4-[(1S,2R,6S,7S,8R,12S)-5-(4-methylphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@H]([C@H]5ON=C(c6ccc(C)cc6)[C@H]45)[C@@H]3C2=O)cc1
InChIInChI=1S/C26H24N2O5/c1-3-32-26(31)15-8-10-16(11-9-15)28-24(29)19-17-12-18(20(19)25(28)30)23-21(17)22(27-33-23)14-6-4-13(2)5-7-14/h4-11,17-21,23H,3,12H2,1-2H3/t17-,18+,19-,20+,21+,23-/m1/s1
InChIKeyAKZGLKJMAMTSDA-IBYACTMASA-N
XLogP3.35
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[(1S,2R,6S,7S,8R,12S)-5-(4-methylphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate with MolForge

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Related Compounds

ethyl 4-[(1S,2R,6S,7S,8R,12S)-5-[4-(cyanomethoxy)phenyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate
CID 51666104
ethyl 4-[(1S,2R,6S,7R,8R,12S)-5-[4-(cyanomethoxy)phenyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate
CID 98072964
ethyl 4-[(1S,2R,6S,7R,8R,12S)-5-(3-nitrophenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate
CID 98072961
(1S,2R,6R,7S,8S,12R)-10-(4-chlorophenyl)-5-(4-methylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 124812475
[4-[(1R,2S,6R,7S,8S,12R)-5-(4-methylphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] acetate
CID 124771721
ethyl 4-[(1R,2S,6R,7S,8R,12R)-5-(2,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate
CID 124771331
(1R,2R,6R,7S,8S,12R)-10-(4-acetylphenyl)-5-(4-chlorophenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 124828327
(1S,2R,6S,7S,8R,12S)-10-(4-acetylphenyl)-5-(4-methoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 51666082
10-(2,6-dimethylphenyl)-5-(4-methylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 73402660
[4-[(1S,2R,6S,7S,8S,12S)-5-(4-methoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] acetate
CID 51666111
[2-(4-methylphenyl)-2-oxoethyl] 4-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 124713222
(1R,2S,6R,7S,8S,12R)-5-(4-chlorophenyl)-10-(4-methoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 124816852

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1S,2R,6S,7S,8R,12S)-5-(4-methylphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate?
The IUPAC name of ethyl 4-[(1S,2R,6S,7S,8R,12S)-5-(4-methylphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate (CID 51666098) is ethyl 4-[(1S,2R,6S,7S,8R,12S)-5-(4-methylphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate.
What is the SMILES notation for ethyl 4-[(1S,2R,6S,7S,8R,12S)-5-(4-methylphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate?
The canonical SMILES for ethyl 4-[(1S,2R,6S,7S,8R,12S)-5-(4-methylphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@H]([C@H]5ON=C(c6ccc(C)cc6)[C@H]45)[C@@H]3C2=O)cc1.
What is the InChIKey of ethyl 4-[(1S,2R,6S,7S,8R,12S)-5-(4-methylphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate?
The InChIKey is AKZGLKJMAMTSDA-IBYACTMASA-N. The full InChI is InChI=1S/C26H24N2O5/c1-3-32-26(31)15-8-10-16(11-9-15)28-24(29)19-17-12-18(20(19)25(28)30)23-21(17)22(27-33-23)14-6-4-13(2)5-7-14/h4-11,17-21,23H,3,12H2,1-2H3/t17-,18+,19-,20+,21+,23-/m1/s1.
What are the key properties of ethyl 4-[(1S,2R,6S,7S,8R,12S)-5-(4-methylphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate?
ethyl 4-[(1S,2R,6S,7S,8R,12S)-5-(4-methylphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate has a molecular weight of 444.49 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1S,2R,6S,7S,8R,12S)-5-(4-methylphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate is sourced from PubChem (CID 51666098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).