ethyl 3-[(1R,2R,6R,7R)-3,5-dioxo-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate

C26H23NO4 — CID 126375370

IUPACethyl 3-[(1R,2R,6R,7R)-3,5-dioxo-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
SMILESCCOC(=O)c1cccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2=C(C)c2ccccc2)c1
InChIInChI=1S/C26H23NO4/c1-3-31-26(30)17-10-7-11-18(14-17)27-24(28)22-19-12-13-20(23(22)25(27)29)21(19)15(2)16-8-5-4-6-9-16/h4-14,19-20,22-23H,3H2,1-2H3/t19-,20-,22+,23+/m0/s1
InChIKeyCWBDYVPLRNGWFC-JFJDKTSWSA-N
MW413.47 g/mol
LogP4.26
Rot. Bonds4

About ethyl 3-[(1R,2R,6R,7R)-3,5-dioxo-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate

ethyl 3-[(1R,2R,6R,7R)-3,5-dioxo-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate (PubChem CID 126375370) has the molecular formula C26H23NO4 and a molecular weight of 413.47 g/mol. Its IUPAC name is ethyl 3-[(1R,2R,6R,7R)-3,5-dioxo-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[(1R,2R,6R,7R)-3,5-dioxo-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
PubChem CID126375370
Molecular FormulaC26H23NO4
Molecular Weight413.47 g/mol
Exact Mass413.16
IUPAC Nameethyl 3-[(1R,2R,6R,7R)-3,5-dioxo-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
SMILESCCOC(=O)c1cccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2=C(C)c2ccccc2)c1
InChIInChI=1S/C26H23NO4/c1-3-31-26(30)17-10-7-11-18(14-17)27-24(28)22-19-12-13-20(23(22)25(27)29)21(19)15(2)16-8-5-4-6-9-16/h4-14,19-20,22-23H,3H2,1-2H3/t19-,20-,22+,23+/m0/s1
InChIKeyCWBDYVPLRNGWFC-JFJDKTSWSA-N
XLogP4.26
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3-[(1R,2R,6R,7R)-3,5-dioxo-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate with MolForge

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Related Compounds

ethyl 4-[(1R,2S,6S,7R)-3,5-dioxo-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 126373935
(1R,2S,6R,7R)-4-(3-acetylphenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126378718
ethyl 2-[(1R,2S,6S,7R)-3,5-dioxo-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 126377564
ethyl 3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]benzoate
CID 99721158
(1S,2R,6S,7S)-4-phenyl-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126378154
(1R,2S,6R,7R)-4-(3-methoxyphenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126378089
ethyl 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
CID 2860284
ethyl 3-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 7457264
methyl 3-(10-benzhydrylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
CID 3856530
ethyl 3-[(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 124723733
ethyl 3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 11880415
3-[(1S,2S,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid
CID 98198582

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1R,2R,6R,7R)-3,5-dioxo-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?
The IUPAC name of ethyl 3-[(1R,2R,6R,7R)-3,5-dioxo-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate (CID 126375370) is ethyl 3-[(1R,2R,6R,7R)-3,5-dioxo-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate.
What is the SMILES notation for ethyl 3-[(1R,2R,6R,7R)-3,5-dioxo-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?
The canonical SMILES for ethyl 3-[(1R,2R,6R,7R)-3,5-dioxo-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate is CCOC(=O)c1cccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2=C(C)c2ccccc2)c1.
What is the InChIKey of ethyl 3-[(1R,2R,6R,7R)-3,5-dioxo-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?
The InChIKey is CWBDYVPLRNGWFC-JFJDKTSWSA-N. The full InChI is InChI=1S/C26H23NO4/c1-3-31-26(30)17-10-7-11-18(14-17)27-24(28)22-19-12-13-20(23(22)25(27)29)21(19)15(2)16-8-5-4-6-9-16/h4-14,19-20,22-23H,3H2,1-2H3/t19-,20-,22+,23+/m0/s1.
What are the key properties of ethyl 3-[(1R,2R,6R,7R)-3,5-dioxo-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?
ethyl 3-[(1R,2R,6R,7R)-3,5-dioxo-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate has a molecular weight of 413.47 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1R,2R,6R,7R)-3,5-dioxo-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate is sourced from PubChem (CID 126375370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).