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

C29H29N3O5 — CID 3600505

IUPAC2-[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
SMILESC=CCc1cc(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)cc(OCC)c1OCC(=O)Nc1ccccc1
InChIInChI=1S/C29H29N3O5/c1-3-8-21-13-18(16-30-32-28(34)25-19-11-12-20(15-19)26(25)29(32)35)14-23(36-4-2)27(21)37-17-24(33)31-22-9-6-5-7-10-22/h3,5-7,9-14,16,19-20,25-26H,1,4,8,15,17H2,2H3,(H,31,33)
InChIKeyWTSFNLHSENKTOO-UHFFFAOYSA-N
MW499.57 g/mol
LogP3.97
Rot. Bonds10

About 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

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 (PubChem CID 3600505) has the molecular formula C29H29N3O5 and a molecular weight of 499.57 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-ethoxy-6-prop-2-enylphenoxy]-N-phenylacetamide.

Molecular Properties

Compound Name2-[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
PubChem CID3600505
Molecular FormulaC29H29N3O5
Molecular Weight499.57 g/mol
Exact Mass499.21
IUPAC Name2-[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
SMILESC=CCc1cc(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)cc(OCC)c1OCC(=O)Nc1ccccc1
InChIInChI=1S/C29H29N3O5/c1-3-8-21-13-18(16-30-32-28(34)25-19-11-12-20(15-19)26(25)29(32)35)14-23(36-4-2)27(21)37-17-24(33)31-22-9-6-5-7-10-22/h3,5-7,9-14,16,19-20,25-26H,1,4,8,15,17H2,2H3,(H,31,33)
InChIKeyWTSFNLHSENKTOO-UHFFFAOYSA-N
XLogP3.97
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 53.97
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'}

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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-ethoxy-6-nitrophenoxy]-N-phenylacetamide
CID 126410503
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
[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
(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
2-[2,6-dichloro-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]-N-phenylacetamide
CID 126411408
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
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
(1R,2R,6S,7R)-4-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126408383
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-nitrophenoxy]-N-phenylacetamide
CID 126413512
2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 126407749
(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-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2,6-diiodophenoxy]-N-(4-methylphenyl)acetamide
CID 126412654

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-ethoxy-6-prop-2-enylphenoxy]-N-phenylacetamide?
The IUPAC name of 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) is 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.
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-ethoxy-6-prop-2-enylphenoxy]-N-phenylacetamide?
The canonical SMILES for 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 is C=CCc1cc(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)cc(OCC)c1OCC(=O)Nc1ccccc1.
What is the InChIKey of 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?
The InChIKey is WTSFNLHSENKTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O5/c1-3-8-21-13-18(16-30-32-28(34)25-19-11-12-20(15-19)26(25)29(32)35)14-23(36-4-2)27(21)37-17-24(33)31-22-9-6-5-7-10-22/h3,5-7,9-14,16,19-20,25-26H,1,4,8,15,17H2,2H3,(H,31,33).
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-ethoxy-6-prop-2-enylphenoxy]-N-phenylacetamide?
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 has a molecular weight of 499.57 g/mol, XLogP of 3.97, 10 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-ethoxy-6-prop-2-enylphenoxy]-N-phenylacetamide is sourced from PubChem (CID 3600505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).