butyl 4-[[6-bromo-2-(3-methoxyphenyl)-3-methylquinoline-4-carbonyl]amino]-3-[2-(trifluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylate

C38H36BrF3N2O5 — CID 177209297

About butyl 4-[[6-bromo-2-(3-methoxyphenyl)-3-methylquinoline-4-carbonyl]amino]-3-[2-(trifluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylate

butyl 4-[[6-bromo-2-(3-methoxyphenyl)-3-methylquinoline-4-carbonyl]amino]-3-[2-(trifluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylate (PubChem CID 177209297) has the molecular formula C38H36BrF3N2O5 and a molecular weight of 737.61 g/mol. Its IUPAC name is butyl 4-[[6-bromo-2-(3-methoxyphenyl)-3-methylquinoline-4-carbonyl]amino]-3-[2-(trifluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylate.

Molecular Properties

• Compound Name: butyl 4-[[6-bromo-2-(3-methoxyphenyl)-3-methylquinoline-4-carbonyl]amino]-3-[2-(trifluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylate
• PubChem CID: 177209297
• Molecular Formula: C38H36BrF3N2O5
• Molecular Weight: 737.61 g/mol
• Exact Mass: 736.18
• IUPAC Name: butyl 4-[[6-bromo-2-(3-methoxyphenyl)-3-methylquinoline-4-carbonyl]amino]-3-[2-(trifluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylate
• SMILES: CCCCOC(=O)C12C=C(c3ccccc3OC(F)(F)F)C(NC(=O)c3c(C)c(-c4cccc(OC)c4)nc4ccc(Br)cc34)(CC1)CC2
• InChI: InChI=1S/C38H36BrF3N2O5/c1-4-5-19-48-35(46)36-15-17-37(18-16-36,29(22-36)27-11-6-7-12-31(27)49-38(40,41)42)44-34(45)32-23(2)33(24-9-8-10-26(20-24)47-3)43-30-14-13-25(39)21-28(30)32/h6-14,20-22H,4-5,15-19H2,1-3H3,(H,44,45)
• InChIKey: HYZVGXHDCOXZHL-UHFFFAOYSA-N
• XLogP: 9.35
• TPSA: 86.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.61
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[6-bromo-2-(3-methoxyphenyl)-3-methylquinoline-4-carbonyl]amino]-3-[2-(trifluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylate?

The IUPAC name of butyl 4-[[6-bromo-2-(3-methoxyphenyl)-3-methylquinoline-4-carbonyl]amino]-3-[2-(trifluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylate (CID 177209297) is butyl 4-[[6-bromo-2-(3-methoxyphenyl)-3-methylquinoline-4-carbonyl]amino]-3-[2-(trifluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylate.

What is the SMILES notation for butyl 4-[[6-bromo-2-(3-methoxyphenyl)-3-methylquinoline-4-carbonyl]amino]-3-[2-(trifluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylate?

The canonical SMILES for butyl 4-[[6-bromo-2-(3-methoxyphenyl)-3-methylquinoline-4-carbonyl]amino]-3-[2-(trifluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylate is CCCCOC(=O)C12C=C(c3ccccc3OC(F)(F)F)C(NC(=O)c3c(C)c(-c4cccc(OC)c4)nc4ccc(Br)cc34)(CC1)CC2.

What is the InChIKey of butyl 4-[[6-bromo-2-(3-methoxyphenyl)-3-methylquinoline-4-carbonyl]amino]-3-[2-(trifluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylate?

The InChIKey is HYZVGXHDCOXZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36BrF3N2O5/c1-4-5-19-48-35(46)36-15-17-37(18-16-36,29(22-36)27-11-6-7-12-31(27)49-38(40,41)42)44-34(45)32-23(2)33(24-9-8-10-26(20-24)47-3)43-30-14-13-25(39)21-28(30)32/h6-14,20-22H,4-5,15-19H2,1-3H3,(H,44,45).

What are the key properties of butyl 4-[[6-bromo-2-(3-methoxyphenyl)-3-methylquinoline-4-carbonyl]amino]-3-[2-(trifluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylate?

butyl 4-[[6-bromo-2-(3-methoxyphenyl)-3-methylquinoline-4-carbonyl]amino]-3-[2-(trifluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylate has a molecular weight of 737.61 g/mol, XLogP of 9.35, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[[6-bromo-2-(3-methoxyphenyl)-3-methylquinoline-4-carbonyl]amino]-3-[2-(trifluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylate is sourced from PubChem (CID 177209297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).