[(6R)-11-bromo-8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-6-yl]-ethenylideneazanium

C29H31BrClF3N7O4+ — CID 178108293

About [(6R)-11-bromo-8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-6-yl]-ethenylideneazanium

[(6R)-11-bromo-8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-6-yl]-ethenylideneazanium (PubChem CID 178108293) has the molecular formula C29H31BrClF3N7O4+ and a molecular weight of 713.96 g/mol. Its IUPAC name is [(6R)-11-bromo-8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-6-yl]-ethenylideneazanium.

Molecular Properties

• Compound Name: [(6R)-11-bromo-8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-6-yl]-ethenylideneazanium
• PubChem CID: 178108293
• Molecular Formula: C29H31BrClF3N7O4+
• Molecular Weight: 713.96 g/mol
• Exact Mass: 712.13
• IUPAC Name: [(6R)-11-bromo-8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-6-yl]-ethenylideneazanium
• SMILES: C=C=[NH+][C@]1(C)CC2(CCN(C(=O)OC(C)(C)C)CC2)c2c1n(CC(=O)Nc1ccc(C(F)(F)F)cc1Cl)c1nc(Br)nn1c2=O
• InChI: InChI=1S/C29H30BrClF3N7O4/c1-6-35-27(5)15-28(9-11-39(12-10-28)25(44)45-26(2,3)4)20-21(27)40(24-37-23(30)38-41(24)22(20)43)14-19(42)36-18-8-7-16(13-17(18)31)29(32,33)34/h7-8,13H,1,9-12,14-15H2,2-5H3,(H,36,42)/p+1/t27-/m1/s1
• InChIKey: AEBICYUJQNTQFI-HHHXNRCGSA-O
• XLogP: 3.79
• TPSA: 124.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	713.96
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(6R)-11-bromo-8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-6-yl]-ethenylideneazanium?

The IUPAC name of [(6R)-11-bromo-8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-6-yl]-ethenylideneazanium (CID 178108293) is [(6R)-11-bromo-8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-6-yl]-ethenylideneazanium.

What is the SMILES notation for [(6R)-11-bromo-8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-6-yl]-ethenylideneazanium?

The canonical SMILES for [(6R)-11-bromo-8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-6-yl]-ethenylideneazanium is C=C=[NH+][C@]1(C)CC2(CCN(C(=O)OC(C)(C)C)CC2)c2c1n(CC(=O)Nc1ccc(C(F)(F)F)cc1Cl)c1nc(Br)nn1c2=O.

What is the InChIKey of [(6R)-11-bromo-8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-6-yl]-ethenylideneazanium?

The InChIKey is AEBICYUJQNTQFI-HHHXNRCGSA-O. The full InChI is InChI=1S/C29H30BrClF3N7O4/c1-6-35-27(5)15-28(9-11-39(12-10-28)25(44)45-26(2,3)4)20-21(27)40(24-37-23(30)38-41(24)22(20)43)14-19(42)36-18-8-7-16(13-17(18)31)29(32,33)34/h7-8,13H,1,9-12,14-15H2,2-5H3,(H,36,42)/p+1/t27-/m1/s1.

What are the key properties of [(6R)-11-bromo-8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-6-yl]-ethenylideneazanium?

[(6R)-11-bromo-8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-6-yl]-ethenylideneazanium has a molecular weight of 713.96 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(6R)-11-bromo-8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-6-yl]-ethenylideneazanium is sourced from PubChem (CID 178108293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).