5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-morpholin-4-ylbenzoic acid

C20H20N2O5 — CID 2893763

IUPAC5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-morpholin-4-ylbenzoic acid
SMILESO=C(O)c1cc(N2C(=O)C3C4C=CC(C4)C3C2=O)ccc1N1CCOCC1
InChIInChI=1S/C20H20N2O5/c23-18-16-11-1-2-12(9-11)17(16)19(24)22(18)13-3-4-15(14(10-13)20(25)26)21-5-7-27-8-6-21/h1-4,10-12,16-17H,5-9H2,(H,25,26)
InChIKeyKFAZNOBXQANDNL-UHFFFAOYSA-N
MW368.39 g/mol
LogP1.53
Rot. Bonds3

About 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-morpholin-4-ylbenzoic acid

5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-morpholin-4-ylbenzoic acid (PubChem CID 2893763) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-morpholin-4-ylbenzoic acid.

Molecular Properties

Compound Name5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-morpholin-4-ylbenzoic acid
PubChem CID2893763
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-morpholin-4-ylbenzoic acid
SMILESO=C(O)c1cc(N2C(=O)C3C4C=CC(C4)C3C2=O)ccc1N1CCOCC1
InChIInChI=1S/C20H20N2O5/c23-18-16-11-1-2-12(9-11)17(16)19(24)22(18)13-3-4-15(14(10-13)20(25)26)21-5-7-27-8-6-21/h1-4,10-12,16-17H,5-9H2,(H,25,26)
InChIKeyKFAZNOBXQANDNL-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': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(3,5-Dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)-4-(4-morpholinyl)benzoic acid
CID 2892551
2-(3a-methyl-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)benzoic acid
CID 3242871
[1-(2-Ethoxyethyl)piperidin-3-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 44312431
3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)benzoic acid
CID 2831238
5-(5,6-dibromo-1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)-2-(morpholin-4-yl)benzoic acid
CID 4371248
2-Morpholin-4-yl-5-(phenylcarbonylamino)benzoic acid
CID 736443
Cambridge id 6379922
CID 844803
2-(4-Morpholinyl)-5-[(phenylacetyl)amino]benzoic acid
CID 880548
5-(16,18-Dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaen-17-YL)-2-(4-morpholinyl)benzoic acid
CID 2892593
(E)-4-(3-methoxycarbonyl-4-morpholin-4-ylanilino)-4-oxobut-2-enoic acid
CID 5924862
5-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)-2-(4-morpholinyl)benzoic acid
CID 3135666
5-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-2-(4-morpholinyl)benzoic acid
CID 1239716

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-morpholin-4-ylbenzoic acid?
The IUPAC name of 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-morpholin-4-ylbenzoic acid (CID 2893763) is 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-morpholin-4-ylbenzoic acid.
What is the SMILES notation for 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-morpholin-4-ylbenzoic acid?
The canonical SMILES for 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-morpholin-4-ylbenzoic acid is O=C(O)c1cc(N2C(=O)C3C4C=CC(C4)C3C2=O)ccc1N1CCOCC1.
What is the InChIKey of 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-morpholin-4-ylbenzoic acid?
The InChIKey is KFAZNOBXQANDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c23-18-16-11-1-2-12(9-11)17(16)19(24)22(18)13-3-4-15(14(10-13)20(25)26)21-5-7-27-8-6-21/h1-4,10-12,16-17H,5-9H2,(H,25,26).
What are the key properties of 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-morpholin-4-ylbenzoic acid?
5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-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 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-morpholin-4-ylbenzoic acid is sourced from PubChem (CID 2893763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).