(2E)-4-(4-azatricyclo[5.2.2.02,6]undecan-4-yl)-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylidene]-4-oxobutanoic acid

C33H36N2O5 — CID 139845711

About (2E)-4-(4-azatricyclo[5.2.2.02,6]undecan-4-yl)-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylidene]-4-oxobutanoic acid

(2E)-4-(4-azatricyclo[5.2.2.02,6]undecan-4-yl)-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylidene]-4-oxobutanoic acid (PubChem CID 139845711) has the molecular formula C33H36N2O5 and a molecular weight of 540.66 g/mol. Its IUPAC name is (2E)-4-(4-azatricyclo[5.2.2.02,6]undecan-4-yl)-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylidene]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2E)-4-(4-azatricyclo[5.2.2.02,6]undecan-4-yl)-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylidene]-4-oxobutanoic acid
• PubChem CID: 139845711
• Molecular Formula: C33H36N2O5
• Molecular Weight: 540.66 g/mol
• Exact Mass: 540.26
• IUPAC Name: (2E)-4-(4-azatricyclo[5.2.2.02,6]undecan-4-yl)-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylidene]-4-oxobutanoic acid
• SMILES: Cc1oc(-c2ccccc2)nc1CCOc1ccc(/C=C(\CC(=O)N2CC3C4CCC(CC4)C3C2)C(=O)O)cc1
• InChI: InChI=1S/C33H36N2O5/c1-21-30(34-32(40-21)25-5-3-2-4-6-25)15-16-39-27-13-7-22(8-14-27)17-26(33(37)38)18-31(36)35-19-28-23-9-10-24(12-11-23)29(28)20-35/h2-8,13-14,17,23-24,28-29H,9-12,15-16,18-20H2,1H3,(H,37,38)/b26-17+
• InChIKey: WLEPGUXDGBOLBM-YZSQISJMSA-N
• XLogP: 6.02
• TPSA: 92.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.66
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-4-(4-azatricyclo[5.2.2.02,6]undecan-4-yl)-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylidene]-4-oxobutanoic acid?

The IUPAC name of (2E)-4-(4-azatricyclo[5.2.2.02,6]undecan-4-yl)-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylidene]-4-oxobutanoic acid (CID 139845711) is (2E)-4-(4-azatricyclo[5.2.2.02,6]undecan-4-yl)-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylidene]-4-oxobutanoic acid.

What is the SMILES notation for (2E)-4-(4-azatricyclo[5.2.2.02,6]undecan-4-yl)-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylidene]-4-oxobutanoic acid?

The canonical SMILES for (2E)-4-(4-azatricyclo[5.2.2.02,6]undecan-4-yl)-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylidene]-4-oxobutanoic acid is Cc1oc(-c2ccccc2)nc1CCOc1ccc(/C=C(\CC(=O)N2CC3C4CCC(CC4)C3C2)C(=O)O)cc1.

What is the InChIKey of (2E)-4-(4-azatricyclo[5.2.2.02,6]undecan-4-yl)-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylidene]-4-oxobutanoic acid?

The InChIKey is WLEPGUXDGBOLBM-YZSQISJMSA-N. The full InChI is InChI=1S/C33H36N2O5/c1-21-30(34-32(40-21)25-5-3-2-4-6-25)15-16-39-27-13-7-22(8-14-27)17-26(33(37)38)18-31(36)35-19-28-23-9-10-24(12-11-23)29(28)20-35/h2-8,13-14,17,23-24,28-29H,9-12,15-16,18-20H2,1H3,(H,37,38)/b26-17+.

What are the key properties of (2E)-4-(4-azatricyclo[5.2.2.02,6]undecan-4-yl)-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylidene]-4-oxobutanoic acid?

(2E)-4-(4-azatricyclo[5.2.2.02,6]undecan-4-yl)-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylidene]-4-oxobutanoic acid has a molecular weight of 540.66 g/mol, XLogP of 6.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-4-(4-azatricyclo[5.2.2.02,6]undecan-4-yl)-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylidene]-4-oxobutanoic acid is sourced from PubChem (CID 139845711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).