[(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate;2,2,2-trifluoroacetate

C46H48F3N5O9 — CID 87069682

About [(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate;2,2,2-trifluoroacetate

[(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate;2,2,2-trifluoroacetate (PubChem CID 87069682) has the molecular formula C46H48F3N5O9 and a molecular weight of 871.91 g/mol. Its IUPAC name is [(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate;2,2,2-trifluoroacetate
• PubChem CID: 87069682
• Molecular Formula: C46H48F3N5O9
• Molecular Weight: 871.91 g/mol
• Exact Mass: 871.34
• IUPAC Name: [(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate;2,2,2-trifluoroacetate
• SMILES: Cc1cc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1NC(=O)CCc1ccc(-c2ccccc2)c(NC(=O)OC2C[C@@H]3[C@H]4O[C@H]4[C@H](C2)[N+]3(C)C)c1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C44H47N5O7.C2HF3O2/c1-25-19-27(23-45-24-38(51)31-13-16-37(50)41-32(31)14-18-40(53)48-41)10-15-33(25)46-39(52)17-11-26-9-12-30(28-7-5-4-6-8-28)34(20-26)47-44(54)55-29-21-35-42-43(56-42)36(22-29)49(35,2)3;3-2(4,5)1(6)7/h4-10,12-16,18-20,29,35-36,38,42-43,45,51H,11,17,21-24H2,1-3H3,(H3-,46,47,48,50,52,53,54);(H,6,7)/t29?,35-,36+,38-,42-,43+;/m0./s1
• InChIKey: CXCCENGYLQCSKW-AKBSLBHRSA-N
• XLogP: 5.21
• TPSA: 205.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.91
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 [(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate;2,2,2-trifluoroacetate?

The IUPAC name of [(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate;2,2,2-trifluoroacetate (CID 87069682) is [(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate;2,2,2-trifluoroacetate.

What is the SMILES notation for [(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate;2,2,2-trifluoroacetate?

The canonical SMILES for [(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate;2,2,2-trifluoroacetate is Cc1cc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1NC(=O)CCc1ccc(-c2ccccc2)c(NC(=O)OC2C[C@@H]3[C@H]4O[C@H]4[C@H](C2)[N+]3(C)C)c1.O=C([O-])C(F)(F)F.

What is the InChIKey of [(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate;2,2,2-trifluoroacetate?

The InChIKey is CXCCENGYLQCSKW-AKBSLBHRSA-N. The full InChI is InChI=1S/C44H47N5O7.C2HF3O2/c1-25-19-27(23-45-24-38(51)31-13-16-37(50)41-32(31)14-18-40(53)48-41)10-15-33(25)46-39(52)17-11-26-9-12-30(28-7-5-4-6-8-28)34(20-26)47-44(54)55-29-21-35-42-43(56-42)36(22-29)49(35,2)3;3-2(4,5)1(6)7/h4-10,12-16,18-20,29,35-36,38,42-43,45,51H,11,17,21-24H2,1-3H3,(H3-,46,47,48,50,52,53,54);(H,6,7)/t29?,35-,36+,38-,42-,43+;/m0./s1.

What are the key properties of [(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate;2,2,2-trifluoroacetate?

[(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate;2,2,2-trifluoroacetate has a molecular weight of 871.91 g/mol, XLogP of 5.21, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate;2,2,2-trifluoroacetate is sourced from PubChem (CID 87069682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).