2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid

C22H22N2O6 — CID 4655580

IUPAC2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid
SMILESC=CCc1cc(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)cc(OC)c1OCC(=O)O
InChIInChI=1S/C22H22N2O6/c1-3-4-15-7-12(8-16(29-2)20(15)30-11-17(25)26)10-23-24-21(27)18-13-5-6-14(9-13)19(18)22(24)28/h3,5-8,10,13-14,18-19H,1,4,9,11H2,2H3,(H,25,26)
InChIKeyVGPJYRKPRBTNKK-UHFFFAOYSA-N
MW410.43 g/mol
LogP2.03
Rot. Bonds8

About 2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid

2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid (PubChem CID 4655580) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is 2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid
PubChem CID4655580
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Name2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid
SMILESC=CCc1cc(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)cc(OC)c1OCC(=O)O
InChIInChI=1S/C22H22N2O6/c1-3-4-15-7-12(8-16(29-2)20(15)30-11-17(25)26)10-23-24-21(27)18-13-5-6-14(9-13)19(18)22(24)28/h3,5-8,10,13-14,18-19H,1,4,9,11H2,2H3,(H,25,26)
InChIKeyVGPJYRKPRBTNKK-UHFFFAOYSA-N
XLogP2.03
TPSA105.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.03
H-Bond Donors ≤ 51
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 2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(2-fluorophenyl)acetamide
CID 126412095
(1R,2R,6S,7R)-4-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126411806
2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxyphenoxy]acetic acid
CID 3257111
2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]-N-phenylacetamide
CID 3600505
[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-ethoxy-6-prop-2-enylphenyl] acetate
CID 126407333
4-[[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126408011
(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
2-[2-bromo-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-methoxyphenoxy]acetamide
CID 126406154
2-[2-chloro-4-[(Z)-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-methoxyphenoxy]acetate
CID 23375213
propan-2-yl 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]acetate
CID 126413139
(1R,2R,6S,7R)-4-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126407348

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid?
The IUPAC name of 2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid (CID 4655580) is 2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid is C=CCc1cc(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)cc(OC)c1OCC(=O)O.
What is the InChIKey of 2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid?
The InChIKey is VGPJYRKPRBTNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-3-4-15-7-12(8-16(29-2)20(15)30-11-17(25)26)10-23-24-21(27)18-13-5-6-14(9-13)19(18)22(24)28/h3,5-8,10,13-14,18-19H,1,4,9,11H2,2H3,(H,25,26).
What are the key properties of 2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid?
2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid has a molecular weight of 410.43 g/mol, XLogP of 2.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid is sourced from PubChem (CID 4655580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).