3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-morpholin-4-ylbenzoic acid

C20H20N2O5 — CID 2892551

IUPAC3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-morpholin-4-ylbenzoic acid
SMILESO=C(O)c1ccc(N2CCOCC2)c(N2C(=O)C3C4C=CC(C4)C3C2=O)c1
InChIInChI=1S/C20H20N2O5/c23-18-16-11-1-2-12(9-11)17(16)19(24)22(18)15-10-13(20(25)26)3-4-14(15)21-5-7-27-8-6-21/h1-4,10-12,16-17H,5-9H2,(H,25,26)
InChIKeyCCWCSIOWVTWCQZ-UHFFFAOYSA-N
MW368.39 g/mol
LogP1.53
Rot. Bonds3

About 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-morpholin-4-ylbenzoic acid

3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-morpholin-4-ylbenzoic acid (PubChem CID 2892551) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-morpholin-4-ylbenzoic acid.

Molecular Properties

Compound Name3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-morpholin-4-ylbenzoic acid
PubChem CID2892551
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-morpholin-4-ylbenzoic acid
SMILESO=C(O)c1ccc(N2CCOCC2)c(N2C(=O)C3C4C=CC(C4)C3C2=O)c1
InChIInChI=1S/C20H20N2O5/c23-18-16-11-1-2-12(9-11)17(16)19(24)22(18)15-10-13(20(25)26)3-4-14(15)21-5-7-27-8-6-21/h1-4,10-12,16-17H,5-9H2,(H,25,26)
InChIKeyCCWCSIOWVTWCQZ-UHFFFAOYSA-N
XLogP1.53
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-4-morpholin-4-ylbenzoic acid?
The IUPAC name of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-morpholin-4-ylbenzoic acid (CID 2892551) is 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-morpholin-4-ylbenzoic acid.
What is the SMILES notation for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-morpholin-4-ylbenzoic acid?
The canonical SMILES for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-morpholin-4-ylbenzoic acid is O=C(O)c1ccc(N2CCOCC2)c(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)-4-morpholin-4-ylbenzoic acid?
The InChIKey is CCWCSIOWVTWCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c23-18-16-11-1-2-12(9-11)17(16)19(24)22(18)15-10-13(20(25)26)3-4-14(15)21-5-7-27-8-6-21/h1-4,10-12,16-17H,5-9H2,(H,25,26).
What are the key properties of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-morpholin-4-ylbenzoic acid?
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-morpholin-4-ylbenzoic acid has a molecular weight of 368.39 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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)-4-morpholin-4-ylbenzoic acid is sourced from PubChem (CID 2892551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).