3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-phenylethyl)propanamide

C20H22N2O3 — CID 3243722

IUPAC3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-phenylethyl)propanamide
SMILESO=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)NCCc1ccccc1
InChIInChI=1S/C20H22N2O3/c23-16(21-10-8-13-4-2-1-3-5-13)9-11-22-19(24)17-14-6-7-15(12-14)18(17)20(22)25/h1-7,14-15,17-18H,8-12H2,(H,21,23)
InChIKeyHHANHDMIUFEDEW-UHFFFAOYSA-N
MW338.41 g/mol
LogP1.54
Rot. Bonds6

About 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-phenylethyl)propanamide

3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-phenylethyl)propanamide (PubChem CID 3243722) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-phenylethyl)propanamide.

Molecular Properties

Compound Name3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-phenylethyl)propanamide
PubChem CID3243722
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-phenylethyl)propanamide
SMILESO=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)NCCc1ccccc1
InChIInChI=1S/C20H22N2O3/c23-16(21-10-8-13-4-2-1-3-5-13)9-11-22-19(24)17-14-6-7-15(12-14)18(17)20(22)25/h1-7,14-15,17-18H,8-12H2,(H,21,23)
InChIKeyHHANHDMIUFEDEW-UHFFFAOYSA-N
XLogP1.54
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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)-N-(2-phenylethyl)propanamide?
The IUPAC name of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-phenylethyl)propanamide (CID 3243722) is 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-phenylethyl)propanamide.
What is the SMILES notation for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-phenylethyl)propanamide?
The canonical SMILES for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-phenylethyl)propanamide is O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)NCCc1ccccc1.
What is the InChIKey of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-phenylethyl)propanamide?
The InChIKey is HHANHDMIUFEDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c23-16(21-10-8-13-4-2-1-3-5-13)9-11-22-19(24)17-14-6-7-15(12-14)18(17)20(22)25/h1-7,14-15,17-18H,8-12H2,(H,21,23).
What are the key properties of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-phenylethyl)propanamide?
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-phenylethyl)propanamide has a molecular weight of 338.41 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 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)-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 3243722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).