methyl 5-benzyl-6-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]pyridine-3-carboxylate

C23H24N2O3 — CID 18182468

IUPACmethyl 5-benzyl-6-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(C#CC2(O)CN3CCC2CC3)c(Cc2ccccc2)c1
InChIInChI=1S/C23H24N2O3/c1-28-22(26)19-14-18(13-17-5-3-2-4-6-17)21(24-15-19)7-10-23(27)16-25-11-8-20(23)9-12-25/h2-6,14-15,20,27H,8-9,11-13,16H2,1H3
InChIKeyYTBVJKPFAWVTIA-UHFFFAOYSA-N
MW376.46 g/mol
LogP2.27
Rot. Bonds3

About methyl 5-benzyl-6-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]pyridine-3-carboxylate

methyl 5-benzyl-6-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]pyridine-3-carboxylate (PubChem CID 18182468) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is methyl 5-benzyl-6-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-benzyl-6-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]pyridine-3-carboxylate
PubChem CID18182468
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC Namemethyl 5-benzyl-6-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(C#CC2(O)CN3CCC2CC3)c(Cc2ccccc2)c1
InChIInChI=1S/C23H24N2O3/c1-28-22(26)19-14-18(13-17-5-3-2-4-6-17)21(24-15-19)7-10-23(27)16-25-11-8-20(23)9-12-25/h2-6,14-15,20,27H,8-9,11-13,16H2,1H3
InChIKeyYTBVJKPFAWVTIA-UHFFFAOYSA-N
XLogP2.27
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-benzyl-6-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]pyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

7-(2-methoxyethyl)-3-phenyl-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid
CID 97463669
ethyl 6-[(3R,5S)-3,5-bis(3-ethoxycarbonyl-4-pyridinyl)cyclohexyl]pyridine-3-carboxylate
CID 17759360
Methyl 6-(2-fluorophenyl)-5'-methyl-3,3'-bipyridine-5-carboxylate
CID 58539049
Methyl 6-fluoro-5-[4-[2-[6-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]phenyl]pyridine-3-carboxylate
CID 68754278
2-(1-Azatricyclo[3.3.1.13,7]decan-4-yl)-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 70495226
2-(1-Azatricyclo[3.3.1.13,7]decan-4-yl)-5-fluoropyridine-3-carboxylic acid
CID 70495803
Methyl 5-[2-fluoro-4-[2-[6-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]phenyl]pyridine-3-carboxylate
CID 144048214
Methyl 2-(6-fluorocyclohexa-2,4-dien-1-yl)-5-(5-methyl-3-pyridinyl)pyridine-3-carboxylate
CID 163705317
methyl 6-[(3S)-3-(3-fluoro-2-pyridinyl)butyl]pyridine-3-carboxylate
CID 168750316
Methyl 5-methyl-6-phenylpyridine-3-carboxylate
CID 11831154
Methyl 6-(4-oxo-2,4-diphenylbutyl)pyridine-3-carboxylate
CID 134836490
Methyl 5-(2-methylpropyl)-2-phenylpyridine-3-carboxylate
CID 135067960

Frequently Asked Questions

What is the IUPAC name of methyl 5-benzyl-6-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-benzyl-6-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]pyridine-3-carboxylate (CID 18182468) is methyl 5-benzyl-6-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-benzyl-6-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-benzyl-6-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]pyridine-3-carboxylate is COC(=O)c1cnc(C#CC2(O)CN3CCC2CC3)c(Cc2ccccc2)c1.
What is the InChIKey of methyl 5-benzyl-6-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]pyridine-3-carboxylate?
The InChIKey is YTBVJKPFAWVTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3/c1-28-22(26)19-14-18(13-17-5-3-2-4-6-17)21(24-15-19)7-10-23(27)16-25-11-8-20(23)9-12-25/h2-6,14-15,20,27H,8-9,11-13,16H2,1H3.
What are the key properties of methyl 5-benzyl-6-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]pyridine-3-carboxylate?
methyl 5-benzyl-6-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]pyridine-3-carboxylate has a molecular weight of 376.46 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-benzyl-6-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]pyridine-3-carboxylate is sourced from PubChem (CID 18182468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).