6-methyl-N-[(1R,5S)-5-(2-pyridin-2-ylethynyl)-1-bicyclo[3.2.1]octanyl]pyridine-2-carboxamide

C22H23N3O — CID 71535585

IUPAC6-methyl-N-[(1R,5S)-5-(2-pyridin-2-ylethynyl)-1-bicyclo[3.2.1]octanyl]pyridine-2-carboxamide
SMILESCc1cccc(C(=O)N[C@]23CCC[C@](C#Cc4ccccn4)(CC2)C3)n1
InChIInChI=1S/C22H23N3O/c1-17-6-4-8-19(24-17)20(26)25-22-11-5-10-21(16-22,13-14-22)12-9-18-7-2-3-15-23-18/h2-4,6-8,15H,5,10-11,13-14,16H2,1H3,(H,25,26)/t21-,22+/m0/s1
InChIKeyPUAGOSWCJFZYET-FCHUYYIVSA-N
MW345.45 g/mol
LogP3.66
Rot. Bonds2

About 6-methyl-N-[(1R,5S)-5-(2-pyridin-2-ylethynyl)-1-bicyclo[3.2.1]octanyl]pyridine-2-carboxamide

6-methyl-N-[(1R,5S)-5-(2-pyridin-2-ylethynyl)-1-bicyclo[3.2.1]octanyl]pyridine-2-carboxamide (PubChem CID 71535585) has the molecular formula C22H23N3O and a molecular weight of 345.45 g/mol. Its IUPAC name is 6-methyl-N-[(1R,5S)-5-(2-pyridin-2-ylethynyl)-1-bicyclo[3.2.1]octanyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-methyl-N-[(1R,5S)-5-(2-pyridin-2-ylethynyl)-1-bicyclo[3.2.1]octanyl]pyridine-2-carboxamide
PubChem CID71535585
Molecular FormulaC22H23N3O
Molecular Weight345.45 g/mol
Exact Mass345.18
IUPAC Name6-methyl-N-[(1R,5S)-5-(2-pyridin-2-ylethynyl)-1-bicyclo[3.2.1]octanyl]pyridine-2-carboxamide
SMILESCc1cccc(C(=O)N[C@]23CCC[C@](C#Cc4ccccn4)(CC2)C3)n1
InChIInChI=1S/C22H23N3O/c1-17-6-4-8-19(24-17)20(26)25-22-11-5-10-21(16-22,13-14-22)12-9-18-7-2-3-15-23-18/h2-4,6-8,15H,5,10-11,13-14,16H2,1H3,(H,25,26)/t21-,22+/m0/s1
InChIKeyPUAGOSWCJFZYET-FCHUYYIVSA-N
XLogP3.66
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[(1R,5S)-5-(2-pyridin-2-ylethynyl)-1-bicyclo[3.2.1]octanyl]pyridine-2-carboxamide?
The IUPAC name of 6-methyl-N-[(1R,5S)-5-(2-pyridin-2-ylethynyl)-1-bicyclo[3.2.1]octanyl]pyridine-2-carboxamide (CID 71535585) is 6-methyl-N-[(1R,5S)-5-(2-pyridin-2-ylethynyl)-1-bicyclo[3.2.1]octanyl]pyridine-2-carboxamide.
What is the SMILES notation for 6-methyl-N-[(1R,5S)-5-(2-pyridin-2-ylethynyl)-1-bicyclo[3.2.1]octanyl]pyridine-2-carboxamide?
The canonical SMILES for 6-methyl-N-[(1R,5S)-5-(2-pyridin-2-ylethynyl)-1-bicyclo[3.2.1]octanyl]pyridine-2-carboxamide is Cc1cccc(C(=O)N[C@]23CCC[C@](C#Cc4ccccn4)(CC2)C3)n1.
What is the InChIKey of 6-methyl-N-[(1R,5S)-5-(2-pyridin-2-ylethynyl)-1-bicyclo[3.2.1]octanyl]pyridine-2-carboxamide?
The InChIKey is PUAGOSWCJFZYET-FCHUYYIVSA-N. The full InChI is InChI=1S/C22H23N3O/c1-17-6-4-8-19(24-17)20(26)25-22-11-5-10-21(16-22,13-14-22)12-9-18-7-2-3-15-23-18/h2-4,6-8,15H,5,10-11,13-14,16H2,1H3,(H,25,26)/t21-,22+/m0/s1.
What are the key properties of 6-methyl-N-[(1R,5S)-5-(2-pyridin-2-ylethynyl)-1-bicyclo[3.2.1]octanyl]pyridine-2-carboxamide?
6-methyl-N-[(1R,5S)-5-(2-pyridin-2-ylethynyl)-1-bicyclo[3.2.1]octanyl]pyridine-2-carboxamide has a molecular weight of 345.45 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[(1R,5S)-5-(2-pyridin-2-ylethynyl)-1-bicyclo[3.2.1]octanyl]pyridine-2-carboxamide is sourced from PubChem (CID 71535585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).