methyl (E)-3-[3-[cyclohexanecarbonyl-[[1-(4-methoxyphenyl)-2-oxabicyclo[3.3.1]nonan-6-yl]methyl]amino]phenyl]prop-2-enoate

C33H41NO5 — CID 155061911

About methyl (E)-3-[3-[cyclohexanecarbonyl-[[1-(4-methoxyphenyl)-2-oxabicyclo[3.3.1]nonan-6-yl]methyl]amino]phenyl]prop-2-enoate

methyl (E)-3-[3-[cyclohexanecarbonyl-[[1-(4-methoxyphenyl)-2-oxabicyclo[3.3.1]nonan-6-yl]methyl]amino]phenyl]prop-2-enoate (PubChem CID 155061911) has the molecular formula C33H41NO5 and a molecular weight of 531.69 g/mol. Its IUPAC name is methyl (E)-3-[3-[cyclohexanecarbonyl-[[1-(4-methoxyphenyl)-2-oxabicyclo[3.3.1]nonan-6-yl]methyl]amino]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[3-[cyclohexanecarbonyl-[[1-(4-methoxyphenyl)-2-oxabicyclo[3.3.1]nonan-6-yl]methyl]amino]phenyl]prop-2-enoate
• PubChem CID: 155061911
• Molecular Formula: C33H41NO5
• Molecular Weight: 531.69 g/mol
• Exact Mass: 531.30
• IUPAC Name: methyl (E)-3-[3-[cyclohexanecarbonyl-[[1-(4-methoxyphenyl)-2-oxabicyclo[3.3.1]nonan-6-yl]methyl]amino]phenyl]prop-2-enoate
• SMILES: COC(=O)/C=C/c1cccc(N(CC2CCC3(c4ccc(OC)cc4)CC2CCO3)C(=O)C2CCCCC2)c1
• InChI: InChI=1S/C33H41NO5/c1-37-30-14-12-28(13-15-30)33-19-17-27(26(22-33)18-20-39-33)23-34(32(36)25-8-4-3-5-9-25)29-10-6-7-24(21-29)11-16-31(35)38-2/h6-7,10-16,21,25-27H,3-5,8-9,17-20,22-23H2,1-2H3/b16-11+
• InChIKey: RRXMOKOWVUDQHV-LFIBNONCSA-N
• XLogP: 6.53
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.69
LogP ≤ 5	6.53
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-[[1-(4-methoxyphenyl)-2-oxabicyclo[3.3.1]nonan-6-yl]methyl]amino]phenyl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[3-[cyclohexanecarbonyl-[[1-(4-methoxyphenyl)-2-oxabicyclo[3.3.1]nonan-6-yl]methyl]amino]phenyl]prop-2-enoate (CID 155061911) is methyl (E)-3-[3-[cyclohexanecarbonyl-[[1-(4-methoxyphenyl)-2-oxabicyclo[3.3.1]nonan-6-yl]methyl]amino]phenyl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-[3-[cyclohexanecarbonyl-[[1-(4-methoxyphenyl)-2-oxabicyclo[3.3.1]nonan-6-yl]methyl]amino]phenyl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[3-[cyclohexanecarbonyl-[[1-(4-methoxyphenyl)-2-oxabicyclo[3.3.1]nonan-6-yl]methyl]amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(CC2CCC3(c4ccc(OC)cc4)CC2CCO3)C(=O)C2CCCCC2)c1.

What is the InChIKey of methyl (E)-3-[3-[cyclohexanecarbonyl-[[1-(4-methoxyphenyl)-2-oxabicyclo[3.3.1]nonan-6-yl]methyl]amino]phenyl]prop-2-enoate?

The InChIKey is RRXMOKOWVUDQHV-LFIBNONCSA-N. The full InChI is InChI=1S/C33H41NO5/c1-37-30-14-12-28(13-15-30)33-19-17-27(26(22-33)18-20-39-33)23-34(32(36)25-8-4-3-5-9-25)29-10-6-7-24(21-29)11-16-31(35)38-2/h6-7,10-16,21,25-27H,3-5,8-9,17-20,22-23H2,1-2H3/b16-11+.

What are the key properties of methyl (E)-3-[3-[cyclohexanecarbonyl-[[1-(4-methoxyphenyl)-2-oxabicyclo[3.3.1]nonan-6-yl]methyl]amino]phenyl]prop-2-enoate?

methyl (E)-3-[3-[cyclohexanecarbonyl-[[1-(4-methoxyphenyl)-2-oxabicyclo[3.3.1]nonan-6-yl]methyl]amino]phenyl]prop-2-enoate has a molecular weight of 531.69 g/mol, XLogP of 6.53, 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-[[1-(4-methoxyphenyl)-2-oxabicyclo[3.3.1]nonan-6-yl]methyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 155061911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).