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

C34H35BrF3N3O4 — CID 176682432

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

butyl 4-[[2-(azetidin-1-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-3-[2-(trifluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylate (PubChem CID 176682432) has the molecular formula C34H35BrF3N3O4 and a molecular weight of 686.57 g/mol. Its IUPAC name is butyl 4-[[2-(azetidin-1-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-3-[2-(trifluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylate.

Molecular Properties

• Compound Name: butyl 4-[[2-(azetidin-1-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-3-[2-(trifluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylate
• PubChem CID: 176682432
• Molecular Formula: C34H35BrF3N3O4
• Molecular Weight: 686.57 g/mol
• Exact Mass: 685.18
• IUPAC Name: butyl 4-[[2-(azetidin-1-yl)-6-bromo-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(N4CCC4)nc4ccc(Br)cc34)(CC1)CC2
• InChI: InChI=1S/C34H35BrF3N3O4/c1-3-4-18-44-31(43)32-12-14-33(15-13-32,25(20-32)23-8-5-6-9-27(23)45-34(36,37)38)40-30(42)28-21(2)29(41-16-7-17-41)39-26-11-10-22(35)19-24(26)28/h5-6,8-11,19-20H,3-4,7,12-18H2,1-2H3,(H,40,42)
• InChIKey: RQARXUVCXIEKIQ-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.57
LogP ≤ 5	7.88
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-[[2-(azetidin-1-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-3-[2-(trifluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylate?

The IUPAC name of butyl 4-[[2-(azetidin-1-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-3-[2-(trifluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylate (CID 176682432) is butyl 4-[[2-(azetidin-1-yl)-6-bromo-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-[[2-(azetidin-1-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-3-[2-(trifluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylate?

The canonical SMILES for butyl 4-[[2-(azetidin-1-yl)-6-bromo-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(N4CCC4)nc4ccc(Br)cc34)(CC1)CC2.

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

The InChIKey is RQARXUVCXIEKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35BrF3N3O4/c1-3-4-18-44-31(43)32-12-14-33(15-13-32,25(20-32)23-8-5-6-9-27(23)45-34(36,37)38)40-30(42)28-21(2)29(41-16-7-17-41)39-26-11-10-22(35)19-24(26)28/h5-6,8-11,19-20H,3-4,7,12-18H2,1-2H3,(H,40,42).

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

butyl 4-[[2-(azetidin-1-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-3-[2-(trifluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylate has a molecular weight of 686.57 g/mol, XLogP of 7.88, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[[2-(azetidin-1-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-3-[2-(trifluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylate is sourced from PubChem (CID 176682432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).