tert-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 176682867

About tert-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

tert-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 176682867) has the molecular formula C38H36BrF3N2O5 and a molecular weight of 737.61 g/mol. Its IUPAC name is tert-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: tert-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: 176682867
• Molecular Formula: C38H36BrF3N2O5
• Molecular Weight: 737.61 g/mol
• Exact Mass: 736.18
• IUPAC Name: tert-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: COc1cccc(-c2nc3ccc(Br)cc3c(C(=O)NC34CCC(C(=O)OC(C)(C)C)(C=C3c3ccccc3OC(F)(F)F)CC4)c2C)c1
• InChI: InChI=1S/C38H36BrF3N2O5/c1-22-31(27-20-24(39)13-14-29(27)43-32(22)23-9-8-10-25(19-23)47-5)33(45)44-37-17-15-36(16-18-37,34(46)49-35(2,3)4)21-28(37)26-11-6-7-12-30(26)48-38(40,41)42/h6-14,19-21H,15-18H2,1-5H3,(H,44,45)
• InChIKey: GDHVRVPIVYIJEB-UHFFFAOYSA-N
• XLogP: 9.35
• TPSA: 86.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• 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

Frequently Asked Questions

What is the IUPAC name of tert-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 tert-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 176682867) is tert-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 tert-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 tert-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 COc1cccc(-c2nc3ccc(Br)cc3c(C(=O)NC34CCC(C(=O)OC(C)(C)C)(C=C3c3ccccc3OC(F)(F)F)CC4)c2C)c1.

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

What are the key properties of tert-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?

tert-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, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-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 176682867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).