3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-methoxyphenyl)propanamide

C19H20N2O4 — CID 54774650

IUPAC3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-methoxyphenyl)propanamide
SMILESCOc1cccc(C(CC(N)=O)N2C(=O)C3C4C=CC(C4)C3C2=O)c1
InChIInChI=1S/C19H20N2O4/c1-25-13-4-2-3-10(8-13)14(9-15(20)22)21-18(23)16-11-5-6-12(7-11)17(16)19(21)24/h2-6,8,11-12,14,16-17H,7,9H2,1H3,(H2,20,22)
InChIKeyVDOOPTIUVYNKFE-UHFFFAOYSA-N
MW340.38 g/mol
LogP1.42
Rot. Bonds5

About 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-methoxyphenyl)propanamide

3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-methoxyphenyl)propanamide (PubChem CID 54774650) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-methoxyphenyl)propanamide.

Molecular Properties

Compound Name3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-methoxyphenyl)propanamide
PubChem CID54774650
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-methoxyphenyl)propanamide
SMILESCOc1cccc(C(CC(N)=O)N2C(=O)C3C4C=CC(C4)C3C2=O)c1
InChIInChI=1S/C19H20N2O4/c1-25-13-4-2-3-10(8-13)14(9-15(20)22)21-18(23)16-11-5-6-12(7-11)17(16)19(21)24/h2-6,8,11-12,14,16-17H,7,9H2,1H3,(H2,20,22)
InChIKeyVDOOPTIUVYNKFE-UHFFFAOYSA-N
XLogP1.42
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide
CID 98146835
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-methoxyphenyl)-N-pyridin-2-ylpropanamide
CID 54774993
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-methoxyphenyl)-N-methylpropanamide
CID 54775146
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-methoxyphenyl)-N-naphthalen-1-ylpropanamide
CID 54775233
(1S,2S,6S,7S)-4-(3-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306234
3-(5-bromofuran-2-yl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide
CID 54775301
[2-(3-methoxyphenyl)-2-oxoethyl] (2S)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanoate
CID 124723841
4-amino-2-(3-methoxyphenyl)-4-oxobutanoic acid
CID 141007256
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(3-hydroxy-2-pyridinyl)-3-(4-methoxyphenyl)propanamide
CID 54775133
(2S)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-methoxyphenyl)-3-phenylpropanamide
CID 98193298
3-(3-bromophenyl)-N-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide
CID 54774573
N-cyclohexyl-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-fluorophenyl)propanamide
CID 54774711

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-methoxyphenyl)propanamide?
The IUPAC name of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-methoxyphenyl)propanamide (CID 54774650) is 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-methoxyphenyl)propanamide.
What is the SMILES notation for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-methoxyphenyl)propanamide?
The canonical SMILES for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-methoxyphenyl)propanamide is COc1cccc(C(CC(N)=O)N2C(=O)C3C4C=CC(C4)C3C2=O)c1.
What is the InChIKey of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-methoxyphenyl)propanamide?
The InChIKey is VDOOPTIUVYNKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-25-13-4-2-3-10(8-13)14(9-15(20)22)21-18(23)16-11-5-6-12(7-11)17(16)19(21)24/h2-6,8,11-12,14,16-17H,7,9H2,1H3,(H2,20,22).
What are the key properties of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-methoxyphenyl)propanamide?
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-methoxyphenyl)propanamide has a molecular weight of 340.38 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-methoxyphenyl)propanamide is sourced from PubChem (CID 54774650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).