[(3R)-1-[3-[(2-methylpyridine-3-carbonyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate

C33H36F3N3O6 — CID 67496153

IUPAC[(3R)-1-[3-[(2-methylpyridine-3-carbonyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate
SMILESCc1ncccc1C(=O)NCCC[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2.O=C([O-])C(F)(F)F
InChIInChI=1S/C31H35N3O4.C2HF3O2/c1-23-27(14-8-17-32-23)29(35)33-18-9-19-34-20-15-24(16-21-34)28(22-34)38-30(36)31(37,25-10-4-2-5-11-25)26-12-6-3-7-13-26;3-2(4,5)1(6)7/h2-8,10-14,17,24,28,37H,9,15-16,18-22H2,1H3;(H,6,7)/t24?,28-,34?;/m0./s1
InChIKeyUUOUXQPMDGWIRV-FKRVERSVSA-N
MW627.66 g/mol
LogP2.90
Rot. Bonds9

About [(3R)-1-[3-[(2-methylpyridine-3-carbonyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate

[(3R)-1-[3-[(2-methylpyridine-3-carbonyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate (PubChem CID 67496153) has the molecular formula C33H36F3N3O6 and a molecular weight of 627.66 g/mol. Its IUPAC name is [(3R)-1-[3-[(2-methylpyridine-3-carbonyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3R)-1-[3-[(2-methylpyridine-3-carbonyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate
PubChem CID67496153
Molecular FormulaC33H36F3N3O6
Molecular Weight627.66 g/mol
Exact Mass627.26
IUPAC Name[(3R)-1-[3-[(2-methylpyridine-3-carbonyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate
SMILESCc1ncccc1C(=O)NCCC[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2.O=C([O-])C(F)(F)F
InChIInChI=1S/C31H35N3O4.C2HF3O2/c1-23-27(14-8-17-32-23)29(35)33-18-9-19-34-20-15-24(16-21-34)28(22-34)38-30(36)31(37,25-10-4-2-5-11-25)26-12-6-3-7-13-26;3-2(4,5)1(6)7/h2-8,10-14,17,24,28,37H,9,15-16,18-22H2,1H3;(H,6,7)/t24?,28-,34?;/m0./s1
InChIKeyUUOUXQPMDGWIRV-FKRVERSVSA-N
XLogP2.90
TPSA128.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.66
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[3-[(2-methylpyridine-3-carbonyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate?
The IUPAC name of [(3R)-1-[3-[(2-methylpyridine-3-carbonyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate (CID 67496153) is [(3R)-1-[3-[(2-methylpyridine-3-carbonyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate.
What is the SMILES notation for [(3R)-1-[3-[(2-methylpyridine-3-carbonyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate?
The canonical SMILES for [(3R)-1-[3-[(2-methylpyridine-3-carbonyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate is Cc1ncccc1C(=O)NCCC[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2.O=C([O-])C(F)(F)F.
What is the InChIKey of [(3R)-1-[3-[(2-methylpyridine-3-carbonyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate?
The InChIKey is UUOUXQPMDGWIRV-FKRVERSVSA-N. The full InChI is InChI=1S/C31H35N3O4.C2HF3O2/c1-23-27(14-8-17-32-23)29(35)33-18-9-19-34-20-15-24(16-21-34)28(22-34)38-30(36)31(37,25-10-4-2-5-11-25)26-12-6-3-7-13-26;3-2(4,5)1(6)7/h2-8,10-14,17,24,28,37H,9,15-16,18-22H2,1H3;(H,6,7)/t24?,28-,34?;/m0./s1.
What are the key properties of [(3R)-1-[3-[(2-methylpyridine-3-carbonyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate?
[(3R)-1-[3-[(2-methylpyridine-3-carbonyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate has a molecular weight of 627.66 g/mol, XLogP of 2.90, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[3-[(2-methylpyridine-3-carbonyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate is sourced from PubChem (CID 67496153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).