(E)-3-[3-[[1-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid

C28H35N3O4 — CID 155060841

About (E)-3-[3-[[1-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid

(E)-3-[3-[[1-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 155060841) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is (E)-3-[3-[[1-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[3-[[1-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid
• PubChem CID: 155060841
• Molecular Formula: C28H35N3O4
• Molecular Weight: 477.61 g/mol
• Exact Mass: 477.26
• IUPAC Name: (E)-3-[3-[[1-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid
• SMILES: Cc1nc(C23CCC(CC4(C(=O)Nc5cccc(/C=C/C(=O)O)c5)CCCCC4)(CC2)CC3)no1
• InChI: InChI=1S/C28H35N3O4/c1-20-29-24(31-35-20)27-15-12-26(13-16-27,14-17-27)19-28(10-3-2-4-11-28)25(34)30-22-7-5-6-21(18-22)8-9-23(32)33/h5-9,18H,2-4,10-17,19H2,1H3,(H,30,34)(H,32,33)/b9-8+
• InChIKey: ZWRHMCMVKYTBDI-CMDGGOBGSA-N
• XLogP: 6.05
• TPSA: 105.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.61
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
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 (E)-3-[3-[[1-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[3-[[1-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid (CID 155060841) is (E)-3-[3-[[1-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[3-[[1-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[3-[[1-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid is Cc1nc(C23CCC(CC4(C(=O)Nc5cccc(/C=C/C(=O)O)c5)CCCCC4)(CC2)CC3)no1.

What is the InChIKey of (E)-3-[3-[[1-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid?

The InChIKey is ZWRHMCMVKYTBDI-CMDGGOBGSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-20-29-24(31-35-20)27-15-12-26(13-16-27,14-17-27)19-28(10-3-2-4-11-28)25(34)30-22-7-5-6-21(18-22)8-9-23(32)33/h5-9,18H,2-4,10-17,19H2,1H3,(H,30,34)(H,32,33)/b9-8+.

What are the key properties of (E)-3-[3-[[1-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid?

(E)-3-[3-[[1-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 477.61 g/mol, XLogP of 6.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[[1-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 155060841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).