methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-morpholin-4-ylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl]prop-2-enoate

C36H46N2O4 — CID 155060668

About methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-morpholin-4-ylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl]prop-2-enoate

methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-morpholin-4-ylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl]prop-2-enoate (PubChem CID 155060668) has the molecular formula C36H46N2O4 and a molecular weight of 570.77 g/mol. Its IUPAC name is methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-morpholin-4-ylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-morpholin-4-ylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl]prop-2-enoate
• PubChem CID: 155060668
• Molecular Formula: C36H46N2O4
• Molecular Weight: 570.77 g/mol
• Exact Mass: 570.35
• IUPAC Name: methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-morpholin-4-ylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl]prop-2-enoate
• SMILES: COC(=O)/C=C/c1cccc(N(CC23CCC(c4ccc(N5CCOCC5)cc4)(CC2)CC3)C(=O)C2CCCCC2)c1
• InChI: InChI=1S/C36H46N2O4/c1-41-33(39)15-10-28-6-5-9-32(26-28)38(34(40)29-7-3-2-4-8-29)27-35-16-19-36(20-17-35,21-18-35)30-11-13-31(14-12-30)37-22-24-42-25-23-37/h5-6,9-15,26,29H,2-4,7-8,16-25,27H2,1H3/b15-10+
• InChIKey: GCJBWJJTRLJXPY-XNTDXEJSSA-N
• XLogP: 6.91
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.77
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	0
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 methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-morpholin-4-ylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-morpholin-4-ylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl]prop-2-enoate (CID 155060668) is methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-morpholin-4-ylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-morpholin-4-ylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-morpholin-4-ylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(CC23CCC(c4ccc(N5CCOCC5)cc4)(CC2)CC3)C(=O)C2CCCCC2)c1.

What is the InChIKey of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-morpholin-4-ylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl]prop-2-enoate?

The InChIKey is GCJBWJJTRLJXPY-XNTDXEJSSA-N. The full InChI is InChI=1S/C36H46N2O4/c1-41-33(39)15-10-28-6-5-9-32(26-28)38(34(40)29-7-3-2-4-8-29)27-35-16-19-36(20-17-35,21-18-35)30-11-13-31(14-12-30)37-22-24-42-25-23-37/h5-6,9-15,26,29H,2-4,7-8,16-25,27H2,1H3/b15-10+.

What are the key properties of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-morpholin-4-ylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl]prop-2-enoate?

methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-morpholin-4-ylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl]prop-2-enoate has a molecular weight of 570.77 g/mol, XLogP of 6.91, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-morpholin-4-ylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 155060668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).