ethyl 2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxyphenoxy]propanoate

C22H24N2O6 — CID 4038330

IUPACethyl 2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxyphenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)cc1OC
InChIInChI=1S/C22H24N2O6/c1-4-29-22(27)12(2)30-16-8-5-13(9-17(16)28-3)11-23-24-20(25)18-14-6-7-15(10-14)19(18)21(24)26/h5-9,11-12,14-15,18-19H,4,10H2,1-3H3
InChIKeyNBNLRRWSGMMXQX-UHFFFAOYSA-N
MW412.44 g/mol
LogP2.17
Rot. Bonds7

About ethyl 2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxyphenoxy]propanoate

ethyl 2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxyphenoxy]propanoate (PubChem CID 4038330) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is ethyl 2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxyphenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxyphenoxy]propanoate
PubChem CID4038330
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Nameethyl 2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxyphenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)cc1OC
InChIInChI=1S/C22H24N2O6/c1-4-29-22(27)12(2)30-16-8-5-13(9-17(16)28-3)11-23-24-20(25)18-14-6-7-15(10-14)19(18)21(24)26/h5-9,11-12,14-15,18-19H,4,10H2,1-3H3
InChIKeyNBNLRRWSGMMXQX-UHFFFAOYSA-N
XLogP2.17
TPSA94.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

(2S)-2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-methoxyphenoxy]propanoic acid
CID 126406306
ethyl (2S)-2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate
CID 126407331
ethyl 2-[5-bromo-4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxyphenoxy]propanoate
CID 4997629
(1R,2R,6S,7R)-4-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124540084
ethyl 2-[4-chloro-2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]propanoate
CID 4643631
ethyl (2S)-2-[2,6-dibromo-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]propanoate
CID 126407284
2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxyphenoxy]acetic acid
CID 3257111
ethyl 2-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-4-nitrophenoxy]propanoate
CID 4665999
2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-ethoxyphenoxy]acetamide
CID 4666536
4-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5336193
(2S)-2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid
CID 126411638
2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid
CID 3497372

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxyphenoxy]propanoate?
The IUPAC name of ethyl 2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxyphenoxy]propanoate (CID 4038330) is ethyl 2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxyphenoxy]propanoate.
What is the SMILES notation for ethyl 2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxyphenoxy]propanoate?
The canonical SMILES for ethyl 2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxyphenoxy]propanoate is CCOC(=O)C(C)Oc1ccc(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)cc1OC.
What is the InChIKey of ethyl 2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxyphenoxy]propanoate?
The InChIKey is NBNLRRWSGMMXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-4-29-22(27)12(2)30-16-8-5-13(9-17(16)28-3)11-23-24-20(25)18-14-6-7-15(10-14)19(18)21(24)26/h5-9,11-12,14-15,18-19H,4,10H2,1-3H3.
What are the key properties of ethyl 2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxyphenoxy]propanoate?
ethyl 2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxyphenoxy]propanoate has a molecular weight of 412.44 g/mol, XLogP of 2.17, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxyphenoxy]propanoate is sourced from PubChem (CID 4038330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).