2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(furan-2-ylmethyl)-3-phenylpropanamide

C23H22N2O4 — CID 645887

IUPAC2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(furan-2-ylmethyl)-3-phenylpropanamide
SMILESO=C(NCc1ccco1)C(Cc1ccccc1)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C23H22N2O4/c26-21(24-13-17-7-4-10-29-17)18(11-14-5-2-1-3-6-14)25-22(27)19-15-8-9-16(12-15)20(19)23(25)28/h1-10,15-16,18-20H,11-13H2,(H,24,26)
InChIKeyVWNCTUPXYXYUEH-UHFFFAOYSA-N
MW390.44 g/mol
LogP2.31
Rot. Bonds6

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

2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(furan-2-ylmethyl)-3-phenylpropanamide (PubChem CID 645887) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(furan-2-ylmethyl)-3-phenylpropanamide.

Molecular Properties

Compound Name2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(furan-2-ylmethyl)-3-phenylpropanamide
PubChem CID645887
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(furan-2-ylmethyl)-3-phenylpropanamide
SMILESO=C(NCc1ccco1)C(Cc1ccccc1)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C23H22N2O4/c26-21(24-13-17-7-4-10-29-17)18(11-14-5-2-1-3-6-14)25-22(27)19-15-8-9-16(12-15)20(19)23(25)28/h1-10,15-16,18-20H,11-13H2,(H,24,26)
InChIKeyVWNCTUPXYXYUEH-UHFFFAOYSA-N
XLogP2.31
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.31
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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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(furan-2-ylmethyl)-3-phenylpropanamide?
The IUPAC name of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(furan-2-ylmethyl)-3-phenylpropanamide (CID 645887) is 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(furan-2-ylmethyl)-3-phenylpropanamide.
What is the SMILES notation for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(furan-2-ylmethyl)-3-phenylpropanamide?
The canonical SMILES for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(furan-2-ylmethyl)-3-phenylpropanamide is O=C(NCc1ccco1)C(Cc1ccccc1)N1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(furan-2-ylmethyl)-3-phenylpropanamide?
The InChIKey is VWNCTUPXYXYUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4/c26-21(24-13-17-7-4-10-29-17)18(11-14-5-2-1-3-6-14)25-22(27)19-15-8-9-16(12-15)20(19)23(25)28/h1-10,15-16,18-20H,11-13H2,(H,24,26).
What are the key properties of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(furan-2-ylmethyl)-3-phenylpropanamide?
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(furan-2-ylmethyl)-3-phenylpropanamide has a molecular weight of 390.44 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(furan-2-ylmethyl)-3-phenylpropanamide is sourced from PubChem (CID 645887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).