ethyl 2-[4-[(Z)-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]phenoxy]acetate

C21H22N2O5 — CID 11892910

IUPACethyl 2-[4-[(Z)-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(/C=N\N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3CC2)cc1
InChIInChI=1S/C21H22N2O5/c1-2-27-17(24)12-28-16-9-3-13(4-10-16)11-22-23-20(25)18-14-5-6-15(8-7-14)19(18)21(23)26/h3-6,9-11,14-15,18-19H,2,7-8,12H2,1H3/b22-11-/t14-,15+,18-,19+
InChIKeyCBPALDDKEDMHFD-TWVOXSSKSA-N
MW382.42 g/mol
LogP2.16
Rot. Bonds6

About ethyl 2-[4-[(Z)-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]phenoxy]acetate

ethyl 2-[4-[(Z)-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]phenoxy]acetate (PubChem CID 11892910) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is ethyl 2-[4-[(Z)-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(Z)-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]phenoxy]acetate
PubChem CID11892910
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Nameethyl 2-[4-[(Z)-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(/C=N\N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3CC2)cc1
InChIInChI=1S/C21H22N2O5/c1-2-27-17(24)12-28-16-9-3-13(4-10-16)11-22-23-20(25)18-14-5-6-15(8-7-14)19(18)21(23)26/h3-6,9-11,14-15,18-19H,2,7-8,12H2,1H3/b22-11-/t14-,15+,18-,19+
InChIKeyCBPALDDKEDMHFD-TWVOXSSKSA-N
XLogP2.16
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze ethyl 2-[4-[(Z)-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]phenoxy]acetate with MolForge

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Related Compounds

2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]acetamide
CID 126409948
ethyl 2-[2-chloro-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]acetate
CID 126405586
(1R,2R,6R,7R)-4-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 124908165
(1S,2S,6R,7S)-4-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 99735539
(1R,2S,6S,7R)-4-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 124543914
(1R,2S,6S,7R)-4-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 136829045
(1R,2S,6R,7R)-4-[(Z)-(4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 136829042
(1R,2R,6R,7R)-4-[(Z)-(4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 136820333
(1S,2R,6R,7S)-4-[(Z)-(4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 136854313
methyl 2-[4-[(E)-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)iminomethyl]phenoxy]acetate
CID 21370567
4-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 4021628
4-(benzylideneamino)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 3100456

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(Z)-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[(Z)-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]phenoxy]acetate (CID 11892910) is ethyl 2-[4-[(Z)-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[(Z)-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[(Z)-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]phenoxy]acetate is CCOC(=O)COc1ccc(/C=N\N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3CC2)cc1.
What is the InChIKey of ethyl 2-[4-[(Z)-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]phenoxy]acetate?
The InChIKey is CBPALDDKEDMHFD-TWVOXSSKSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-2-27-17(24)12-28-16-9-3-13(4-10-16)11-22-23-20(25)18-14-5-6-15(8-7-14)19(18)21(23)26/h3-6,9-11,14-15,18-19H,2,7-8,12H2,1H3/b22-11-/t14-,15+,18-,19+.
What are the key properties of ethyl 2-[4-[(Z)-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]phenoxy]acetate?
ethyl 2-[4-[(Z)-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]phenoxy]acetate has a molecular weight of 382.42 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(Z)-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]phenoxy]acetate is sourced from PubChem (CID 11892910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).