methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-methoxyphenyl)-1-bicyclo[3.1.1]hept-4-enyl]methyl]amino]phenyl]but-2-enoate

C33H39NO4 — CID 167153694

About methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-methoxyphenyl)-1-bicyclo[3.1.1]hept-4-enyl]methyl]amino]phenyl]but-2-enoate

methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-methoxyphenyl)-1-bicyclo[3.1.1]hept-4-enyl]methyl]amino]phenyl]but-2-enoate (PubChem CID 167153694) has the molecular formula C33H39NO4 and a molecular weight of 513.68 g/mol. Its IUPAC name is methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-methoxyphenyl)-1-bicyclo[3.1.1]hept-4-enyl]methyl]amino]phenyl]but-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-methoxyphenyl)-1-bicyclo[3.1.1]hept-4-enyl]methyl]amino]phenyl]but-2-enoate
• PubChem CID: 167153694
• Molecular Formula: C33H39NO4
• Molecular Weight: 513.68 g/mol
• Exact Mass: 513.29
• IUPAC Name: methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-methoxyphenyl)-1-bicyclo[3.1.1]hept-4-enyl]methyl]amino]phenyl]but-2-enoate
• SMILES: COC(=O)/C=C(\C)c1cccc(N(CC23CCC(c4ccc(OC)cc4)=C(C2)C3)C(=O)C2CCCCC2)c1
• InChI: InChI=1S/C33H39NO4/c1-23(18-31(35)38-3)26-10-7-11-28(19-26)34(32(36)25-8-5-4-6-9-25)22-33-17-16-30(27(20-33)21-33)24-12-14-29(37-2)15-13-24/h7,10-15,18-19,25H,4-6,8-9,16-17,20-22H2,1-3H3/b23-18+
• InChIKey: AGHCTZLCZGXWTM-PTGBLXJZSA-N
• XLogP: 7.21
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.68
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-methoxyphenyl)-1-bicyclo[3.1.1]hept-4-enyl]methyl]amino]phenyl]but-2-enoate?

The IUPAC name of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-methoxyphenyl)-1-bicyclo[3.1.1]hept-4-enyl]methyl]amino]phenyl]but-2-enoate (CID 167153694) is methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-methoxyphenyl)-1-bicyclo[3.1.1]hept-4-enyl]methyl]amino]phenyl]but-2-enoate.

What is the SMILES notation for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-methoxyphenyl)-1-bicyclo[3.1.1]hept-4-enyl]methyl]amino]phenyl]but-2-enoate?

The canonical SMILES for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-methoxyphenyl)-1-bicyclo[3.1.1]hept-4-enyl]methyl]amino]phenyl]but-2-enoate is COC(=O)/C=C(\C)c1cccc(N(CC23CCC(c4ccc(OC)cc4)=C(C2)C3)C(=O)C2CCCCC2)c1.

What is the InChIKey of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-methoxyphenyl)-1-bicyclo[3.1.1]hept-4-enyl]methyl]amino]phenyl]but-2-enoate?

The InChIKey is AGHCTZLCZGXWTM-PTGBLXJZSA-N. The full InChI is InChI=1S/C33H39NO4/c1-23(18-31(35)38-3)26-10-7-11-28(19-26)34(32(36)25-8-5-4-6-9-25)22-33-17-16-30(27(20-33)21-33)24-12-14-29(37-2)15-13-24/h7,10-15,18-19,25H,4-6,8-9,16-17,20-22H2,1-3H3/b23-18+.

What are the key properties of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-methoxyphenyl)-1-bicyclo[3.1.1]hept-4-enyl]methyl]amino]phenyl]but-2-enoate?

methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-methoxyphenyl)-1-bicyclo[3.1.1]hept-4-enyl]methyl]amino]phenyl]but-2-enoate has a molecular weight of 513.68 g/mol, XLogP of 7.21, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-methoxyphenyl)-1-bicyclo[3.1.1]hept-4-enyl]methyl]amino]phenyl]but-2-enoate is sourced from PubChem (CID 167153694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).