5-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-2-morpholin-4-ylbenzoic acid

C21H22N2O5 — CID 68542297

IUPAC5-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-2-morpholin-4-ylbenzoic acid
SMILESO=C(O)c1cc(N2C(=O)C3C4C=CC(CC4)C3C2=O)ccc1N1CCOCC1
InChIInChI=1S/C21H22N2O5/c24-19-17-12-1-2-13(4-3-12)18(17)20(25)23(19)14-5-6-16(15(11-14)21(26)27)22-7-9-28-10-8-22/h1-2,5-6,11-13,17-18H,3-4,7-10H2,(H,26,27)
InChIKeyDMIXJCRULYGIRK-UHFFFAOYSA-N
MW382.42 g/mol
LogP1.92
Rot. Bonds3

About 5-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-2-morpholin-4-ylbenzoic acid

5-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-2-morpholin-4-ylbenzoic acid (PubChem CID 68542297) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is 5-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-2-morpholin-4-ylbenzoic acid.

Molecular Properties

Compound Name5-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-2-morpholin-4-ylbenzoic acid
PubChem CID68542297
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name5-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-2-morpholin-4-ylbenzoic acid
SMILESO=C(O)c1cc(N2C(=O)C3C4C=CC(CC4)C3C2=O)ccc1N1CCOCC1
InChIInChI=1S/C21H22N2O5/c24-19-17-12-1-2-13(4-3-12)18(17)20(25)23(19)14-5-6-16(15(11-14)21(26)27)22-7-9-28-10-8-22/h1-2,5-6,11-13,17-18H,3-4,7-10H2,(H,26,27)
InChIKeyDMIXJCRULYGIRK-UHFFFAOYSA-N
XLogP1.92
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.92
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

5-(3-Methylbenzamido)-2-{4-[2-(morpholin-4-YL)ethyl]piperidin-1-YL}benzoic acid
CID 16033163
5-morpholin-4-yl-2-[[(E)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid
CID 76324863
2-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-benzoic acid 1-(3-phenyl-propyl)-piperidin-3-ylmethyl ester
CID 44348309
5-[(Biphenyl-4-ylmethyl)amino]-2-(morpholin-4-yl)benzoic acid
CID 1859904
5-(3,5-Dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)-2-(4-morpholinyl)benzoic acid
CID 2893763
2-[3-[(4-Methylphenyl)carbamoyl]-4-morpholin-4-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 127042848
2-Morpholin-4-yl-5-[(2,4,6-trimethylphenyl)methylamino]benzoic acid
CID 162663416
3-Hydroxy-2-(4-morpholin-4-ylphenyl)-3-phenylisoindol-1-one
CID 2974612
2-Morpholin-4-yl-5-(phenylcarbonylamino)benzoic acid
CID 736443
2-(4-Morpholinyl)-5-[(phenylacetyl)amino]benzoic acid
CID 880548
Ethyl 5-(1,3-dioxoisoindol-2-yl)-2-piperidin-1-ylbenzoate
CID 2810824
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

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-2-morpholin-4-ylbenzoic acid?
The IUPAC name of 5-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-2-morpholin-4-ylbenzoic acid (CID 68542297) is 5-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-2-morpholin-4-ylbenzoic acid.
What is the SMILES notation for 5-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-2-morpholin-4-ylbenzoic acid?
The canonical SMILES for 5-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-2-morpholin-4-ylbenzoic acid is O=C(O)c1cc(N2C(=O)C3C4C=CC(CC4)C3C2=O)ccc1N1CCOCC1.
What is the InChIKey of 5-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-2-morpholin-4-ylbenzoic acid?
The InChIKey is DMIXJCRULYGIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c24-19-17-12-1-2-13(4-3-12)18(17)20(25)23(19)14-5-6-16(15(11-14)21(26)27)22-7-9-28-10-8-22/h1-2,5-6,11-13,17-18H,3-4,7-10H2,(H,26,27).
What are the key properties of 5-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-2-morpholin-4-ylbenzoic acid?
5-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-2-morpholin-4-ylbenzoic acid has a molecular weight of 382.42 g/mol, XLogP of 1.92, 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[5.2.2.02,6]undec-8-en-4-yl)-2-morpholin-4-ylbenzoic acid is sourced from PubChem (CID 68542297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).