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

C29H37N3O4 — CID 155060803

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

(E)-3-[3-[cyclohexanecarbonyl-[1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]ethyl]amino]phenyl]prop-2-enoic acid (PubChem CID 155060803) has the molecular formula C29H37N3O4 and a molecular weight of 491.63 g/mol. Its IUPAC name is (E)-3-[3-[cyclohexanecarbonyl-[1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]ethyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[3-[cyclohexanecarbonyl-[1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]ethyl]amino]phenyl]prop-2-enoic acid
• PubChem CID: 155060803
• Molecular Formula: C29H37N3O4
• Molecular Weight: 491.63 g/mol
• Exact Mass: 491.28
• IUPAC Name: (E)-3-[3-[cyclohexanecarbonyl-[1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]ethyl]amino]phenyl]prop-2-enoic acid
• SMILES: Cc1noc(C23CCC(C(C)N(C(=O)C4CCCCC4)c4cccc(/C=C/C(=O)O)c4)(CC2)CC3)n1
• InChI: InChI=1S/C29H37N3O4/c1-20(28-13-16-29(17-14-28,18-15-28)27-30-21(2)31-36-27)32(26(35)23-8-4-3-5-9-23)24-10-6-7-22(19-24)11-12-25(33)34/h6-7,10-12,19-20,23H,3-5,8-9,13-18H2,1-2H3,(H,33,34)/b12-11+
• InChIKey: ZMAUXXANZOFWRO-VAWYXSNFSA-N
• XLogP: 6.07
• TPSA: 96.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.63
LogP ≤ 5	6.07
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 (E)-3-[3-[cyclohexanecarbonyl-[1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]ethyl]amino]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[3-[cyclohexanecarbonyl-[1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]ethyl]amino]phenyl]prop-2-enoic acid (CID 155060803) is (E)-3-[3-[cyclohexanecarbonyl-[1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]ethyl]amino]phenyl]prop-2-enoic acid.

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

The canonical SMILES for (E)-3-[3-[cyclohexanecarbonyl-[1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]ethyl]amino]phenyl]prop-2-enoic acid is Cc1noc(C23CCC(C(C)N(C(=O)C4CCCCC4)c4cccc(/C=C/C(=O)O)c4)(CC2)CC3)n1.

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

The InChIKey is ZMAUXXANZOFWRO-VAWYXSNFSA-N. The full InChI is InChI=1S/C29H37N3O4/c1-20(28-13-16-29(17-14-28,18-15-28)27-30-21(2)31-36-27)32(26(35)23-8-4-3-5-9-23)24-10-6-7-22(19-24)11-12-25(33)34/h6-7,10-12,19-20,23H,3-5,8-9,13-18H2,1-2H3,(H,33,34)/b12-11+.

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

(E)-3-[3-[cyclohexanecarbonyl-[1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]ethyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 491.63 g/mol, XLogP of 6.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[cyclohexanecarbonyl-[1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]ethyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 155060803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).