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

C35H44N2O3 — CID 155060549

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

methyl (E)-3-[3-[[4-[4-(azetidin-1-yl)phenyl]-1-bicyclo[2.2.2]octanyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate (PubChem CID 155060549) has the molecular formula C35H44N2O3 and a molecular weight of 540.75 g/mol. Its IUPAC name is methyl (E)-3-[3-[[4-[4-(azetidin-1-yl)phenyl]-1-bicyclo[2.2.2]octanyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[3-[[4-[4-(azetidin-1-yl)phenyl]-1-bicyclo[2.2.2]octanyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
• PubChem CID: 155060549
• Molecular Formula: C35H44N2O3
• Molecular Weight: 540.75 g/mol
• Exact Mass: 540.34
• IUPAC Name: methyl (E)-3-[3-[[4-[4-(azetidin-1-yl)phenyl]-1-bicyclo[2.2.2]octanyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
• SMILES: COC(=O)/C=C/c1cccc(N(CC23CCC(c4ccc(N5CCC5)cc4)(CC2)CC3)C(=O)C2CCCCC2)c1
• InChI: InChI=1S/C35H44N2O3/c1-40-32(38)16-11-27-7-5-10-31(25-27)37(33(39)28-8-3-2-4-9-28)26-34-17-20-35(21-18-34,22-19-34)29-12-14-30(15-13-29)36-23-6-24-36/h5,7,10-16,25,28H,2-4,6,8-9,17-24,26H2,1H3/b16-11+
• InChIKey: ITGXBYHEMGZUGW-LFIBNONCSA-N
• XLogP: 7.29
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.75
LogP ≤ 5	7.29
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-[[4-[4-(azetidin-1-yl)phenyl]-1-bicyclo[2.2.2]octanyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[3-[[4-[4-(azetidin-1-yl)phenyl]-1-bicyclo[2.2.2]octanyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate (CID 155060549) is methyl (E)-3-[3-[[4-[4-(azetidin-1-yl)phenyl]-1-bicyclo[2.2.2]octanyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate.

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

The canonical SMILES for methyl (E)-3-[3-[[4-[4-(azetidin-1-yl)phenyl]-1-bicyclo[2.2.2]octanyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(CC23CCC(c4ccc(N5CCC5)cc4)(CC2)CC3)C(=O)C2CCCCC2)c1.

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

The InChIKey is ITGXBYHEMGZUGW-LFIBNONCSA-N. The full InChI is InChI=1S/C35H44N2O3/c1-40-32(38)16-11-27-7-5-10-31(25-27)37(33(39)28-8-3-2-4-9-28)26-34-17-20-35(21-18-34,22-19-34)29-12-14-30(15-13-29)36-23-6-24-36/h5,7,10-16,25,28H,2-4,6,8-9,17-24,26H2,1H3/b16-11+.

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

methyl (E)-3-[3-[[4-[4-(azetidin-1-yl)phenyl]-1-bicyclo[2.2.2]octanyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate has a molecular weight of 540.75 g/mol, XLogP of 7.29, 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-[[4-[4-(azetidin-1-yl)phenyl]-1-bicyclo[2.2.2]octanyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate is sourced from PubChem (CID 155060549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).