[5-[(1R)-2-[[4-[4-[3-[[(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl]oxycarbonylamino]-4-phenylphenyl]butanoylamino]phenyl]methylamino]-1-hydroxyethyl]-2-oxo-1H-quinolin-8-yl] 2,2,2-trifluoroacetate

C46H47F3N5O8+ — CID 123656374

About [5-[(1R)-2-[[4-[4-[3-[[(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl]oxycarbonylamino]-4-phenylphenyl]butanoylamino]phenyl]methylamino]-1-hydroxyethyl]-2-oxo-1H-quinolin-8-yl] 2,2,2-trifluoroacetate

[5-[(1R)-2-[[4-[4-[3-[[(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl]oxycarbonylamino]-4-phenylphenyl]butanoylamino]phenyl]methylamino]-1-hydroxyethyl]-2-oxo-1H-quinolin-8-yl] 2,2,2-trifluoroacetate (PubChem CID 123656374) has the molecular formula C46H47F3N5O8+ and a molecular weight of 854.90 g/mol. Its IUPAC name is [5-[(1R)-2-[[4-[4-[3-[[(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl]oxycarbonylamino]-4-phenylphenyl]butanoylamino]phenyl]methylamino]-1-hydroxyethyl]-2-oxo-1H-quinolin-8-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [5-[(1R)-2-[[4-[4-[3-[[(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl]oxycarbonylamino]-4-phenylphenyl]butanoylamino]phenyl]methylamino]-1-hydroxyethyl]-2-oxo-1H-quinolin-8-yl] 2,2,2-trifluoroacetate
• PubChem CID: 123656374
• Molecular Formula: C46H47F3N5O8+
• Molecular Weight: 854.90 g/mol
• Exact Mass: 854.34
• IUPAC Name: [5-[(1R)-2-[[4-[4-[3-[[(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl]oxycarbonylamino]-4-phenylphenyl]butanoylamino]phenyl]methylamino]-1-hydroxyethyl]-2-oxo-1H-quinolin-8-yl] 2,2,2-trifluoroacetate
• SMILES: C[N+]1(C)[C@@H]2CC(OC(=O)Nc3cc(CCCC(=O)Nc4ccc(CNC[C@H](O)c5ccc(OC(=O)C(F)(F)F)c6[nH]c(=O)ccc56)cc4)ccc3-c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
• InChI: InChI=1S/C46H46F3N5O8/c1-54(2)35-22-30(23-36(54)43-42(35)62-43)60-45(59)52-34-21-26(13-16-31(34)28-8-4-3-5-9-28)7-6-10-39(56)51-29-14-11-27(12-15-29)24-50-25-37(55)32-17-19-38(61-44(58)46(47,48)49)41-33(32)18-20-40(57)53-41/h3-5,8-9,11-21,30,35-37,42-43,50,55H,6-7,10,22-25H2,1-2H3,(H2-,51,52,53,56,57,59)/p+1/t30?,35-,36+,37-,42-,43+/m0/s1
• InChIKey: MDFDDEBKMJRYRT-AZJFSJCPSA-O
• XLogP: 6.75
• TPSA: 171.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.90
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[(1R)-2-[[4-[4-[3-[[(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl]oxycarbonylamino]-4-phenylphenyl]butanoylamino]phenyl]methylamino]-1-hydroxyethyl]-2-oxo-1H-quinolin-8-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [5-[(1R)-2-[[4-[4-[3-[[(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl]oxycarbonylamino]-4-phenylphenyl]butanoylamino]phenyl]methylamino]-1-hydroxyethyl]-2-oxo-1H-quinolin-8-yl] 2,2,2-trifluoroacetate (CID 123656374) is [5-[(1R)-2-[[4-[4-[3-[[(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl]oxycarbonylamino]-4-phenylphenyl]butanoylamino]phenyl]methylamino]-1-hydroxyethyl]-2-oxo-1H-quinolin-8-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [5-[(1R)-2-[[4-[4-[3-[[(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl]oxycarbonylamino]-4-phenylphenyl]butanoylamino]phenyl]methylamino]-1-hydroxyethyl]-2-oxo-1H-quinolin-8-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [5-[(1R)-2-[[4-[4-[3-[[(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl]oxycarbonylamino]-4-phenylphenyl]butanoylamino]phenyl]methylamino]-1-hydroxyethyl]-2-oxo-1H-quinolin-8-yl] 2,2,2-trifluoroacetate is C[N+]1(C)[C@@H]2CC(OC(=O)Nc3cc(CCCC(=O)Nc4ccc(CNC[C@H](O)c5ccc(OC(=O)C(F)(F)F)c6[nH]c(=O)ccc56)cc4)ccc3-c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12.

What is the InChIKey of [5-[(1R)-2-[[4-[4-[3-[[(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl]oxycarbonylamino]-4-phenylphenyl]butanoylamino]phenyl]methylamino]-1-hydroxyethyl]-2-oxo-1H-quinolin-8-yl] 2,2,2-trifluoroacetate?

The InChIKey is MDFDDEBKMJRYRT-AZJFSJCPSA-O. The full InChI is InChI=1S/C46H46F3N5O8/c1-54(2)35-22-30(23-36(54)43-42(35)62-43)60-45(59)52-34-21-26(13-16-31(34)28-8-4-3-5-9-28)7-6-10-39(56)51-29-14-11-27(12-15-29)24-50-25-37(55)32-17-19-38(61-44(58)46(47,48)49)41-33(32)18-20-40(57)53-41/h3-5,8-9,11-21,30,35-37,42-43,50,55H,6-7,10,22-25H2,1-2H3,(H2-,51,52,53,56,57,59)/p+1/t30?,35-,36+,37-,42-,43+/m0/s1.

What are the key properties of [5-[(1R)-2-[[4-[4-[3-[[(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl]oxycarbonylamino]-4-phenylphenyl]butanoylamino]phenyl]methylamino]-1-hydroxyethyl]-2-oxo-1H-quinolin-8-yl] 2,2,2-trifluoroacetate?

[5-[(1R)-2-[[4-[4-[3-[[(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl]oxycarbonylamino]-4-phenylphenyl]butanoylamino]phenyl]methylamino]-1-hydroxyethyl]-2-oxo-1H-quinolin-8-yl] 2,2,2-trifluoroacetate has a molecular weight of 854.90 g/mol, XLogP of 6.75, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(1R)-2-[[4-[4-[3-[[(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl]oxycarbonylamino]-4-phenylphenyl]butanoylamino]phenyl]methylamino]-1-hydroxyethyl]-2-oxo-1H-quinolin-8-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 123656374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).