[(3R)-1-[2-[(6-methylpyridine-3-carbonyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate

C30H34N3O4+ — CID 91301899

IUPAC[(3R)-1-[2-[(6-methylpyridine-3-carbonyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
SMILESCc1ccc(C(=O)NCC[N+]23CCC(CC2)[C@@H](OC(=O)C(O)(c2ccccc2)c2ccccc2)C3)cn1
InChIInChI=1S/C30H33N3O4/c1-22-12-13-24(20-32-22)28(34)31-16-19-33-17-14-23(15-18-33)27(21-33)37-29(35)30(36,25-8-4-2-5-9-25)26-10-6-3-7-11-26/h2-13,20,23,27,36H,14-19,21H2,1H3/p+1/t23?,27-,33?/m0/s1
InChIKeyLIDOXHJDSKEPTO-WKWZVSMFSA-O
MW500.62 g/mol
LogP3.21
Rot. Bonds8

About [(3R)-1-[2-[(6-methylpyridine-3-carbonyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate

[(3R)-1-[2-[(6-methylpyridine-3-carbonyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate (PubChem CID 91301899) has the molecular formula C30H34N3O4+ and a molecular weight of 500.62 g/mol. Its IUPAC name is [(3R)-1-[2-[(6-methylpyridine-3-carbonyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate.

Molecular Properties

Compound Name[(3R)-1-[2-[(6-methylpyridine-3-carbonyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
PubChem CID91301899
Molecular FormulaC30H34N3O4+
Molecular Weight500.62 g/mol
Exact Mass500.25
IUPAC Name[(3R)-1-[2-[(6-methylpyridine-3-carbonyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
SMILESCc1ccc(C(=O)NCC[N+]23CCC(CC2)[C@@H](OC(=O)C(O)(c2ccccc2)c2ccccc2)C3)cn1
InChIInChI=1S/C30H33N3O4/c1-22-12-13-24(20-32-22)28(34)31-16-19-33-17-14-23(15-18-33)27(21-33)37-29(35)30(36,25-8-4-2-5-9-25)26-10-6-3-7-11-26/h2-13,20,23,27,36H,14-19,21H2,1H3/p+1/t23?,27-,33?/m0/s1
InChIKeyLIDOXHJDSKEPTO-WKWZVSMFSA-O
XLogP3.21
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.62
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-(4-(5-(4-(4-fluorobenzyl)piperazine-1-carbonyl)picolinamido) piperidin-1-yl)-2-phenylacetate
CID 66710360
US10759813, Example 13-8
CID 89961898
N-[3-(2-hydroxypropan-2-yl)phenyl]-6-methyl-5-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)pyridine-3-carboxamide
CID 117609889
benzyl N-[2-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]ethyl]-N-(2-propan-2-yloxyethyl)carbamate
CID 58549935
Ethyl 2-[4-[[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]methylamino]piperidin-1-yl]-2-phenylacetate
CID 66714865
[(3R)-1-[3-(pyrazine-2-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate
CID 67495991
[(3R)-1-[3-(pyridine-3-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate
CID 67496144
[(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
[(3R)-1-[3-[(4-pyrrol-1-ylbenzoyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate
CID 67496303
[(3R)-1-[3-(pyridine-2-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate
CID 67496687
[(3R)-1-[2-[(1-methylpyrrole-2-carbonyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate
CID 67496727
[(3R)-1-[2-(pyrazine-2-carbonylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate
CID 67496734

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-[(6-methylpyridine-3-carbonyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?
The IUPAC name of [(3R)-1-[2-[(6-methylpyridine-3-carbonyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate (CID 91301899) is [(3R)-1-[2-[(6-methylpyridine-3-carbonyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate.
What is the SMILES notation for [(3R)-1-[2-[(6-methylpyridine-3-carbonyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?
The canonical SMILES for [(3R)-1-[2-[(6-methylpyridine-3-carbonyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate is Cc1ccc(C(=O)NCC[N+]23CCC(CC2)[C@@H](OC(=O)C(O)(c2ccccc2)c2ccccc2)C3)cn1.
What is the InChIKey of [(3R)-1-[2-[(6-methylpyridine-3-carbonyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?
The InChIKey is LIDOXHJDSKEPTO-WKWZVSMFSA-O. The full InChI is InChI=1S/C30H33N3O4/c1-22-12-13-24(20-32-22)28(34)31-16-19-33-17-14-23(15-18-33)27(21-33)37-29(35)30(36,25-8-4-2-5-9-25)26-10-6-3-7-11-26/h2-13,20,23,27,36H,14-19,21H2,1H3/p+1/t23?,27-,33?/m0/s1.
What are the key properties of [(3R)-1-[2-[(6-methylpyridine-3-carbonyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?
[(3R)-1-[2-[(6-methylpyridine-3-carbonyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate has a molecular weight of 500.62 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[2-[(6-methylpyridine-3-carbonyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate is sourced from PubChem (CID 91301899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).