N-(1-bicyclo[3.2.1]oct-5-enyl)-4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]pyridine-2-carboxamide

C22H22ClN3O3 — CID 167213391

IUPACN-(1-bicyclo[3.2.1]oct-5-enyl)-4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]pyridine-2-carboxamide
SMILESO=C(Cc1cc(Cl)ccc1O)Nc1ccnc(C(=O)NC23CC=C(CCC2)C3)c1
InChIInChI=1S/C22H22ClN3O3/c23-16-3-4-19(27)15(10-16)11-20(28)25-17-6-9-24-18(12-17)21(29)26-22-7-1-2-14(13-22)5-8-22/h3-6,9-10,12,27H,1-2,7-8,11,13H2,(H,26,29)(H,24,25,28)
InChIKeyXIUFYILVHDOTFF-UHFFFAOYSA-N
MW411.89 g/mol
LogP3.99
Rot. Bonds5

About N-(1-bicyclo[3.2.1]oct-5-enyl)-4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]pyridine-2-carboxamide

N-(1-bicyclo[3.2.1]oct-5-enyl)-4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]pyridine-2-carboxamide (PubChem CID 167213391) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is N-(1-bicyclo[3.2.1]oct-5-enyl)-4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(1-bicyclo[3.2.1]oct-5-enyl)-4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]pyridine-2-carboxamide
PubChem CID167213391
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC NameN-(1-bicyclo[3.2.1]oct-5-enyl)-4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]pyridine-2-carboxamide
SMILESO=C(Cc1cc(Cl)ccc1O)Nc1ccnc(C(=O)NC23CC=C(CCC2)C3)c1
InChIInChI=1S/C22H22ClN3O3/c23-16-3-4-19(27)15(10-16)11-20(28)25-17-6-9-24-18(12-17)21(29)26-22-7-1-2-14(13-22)5-8-22/h3-6,9-10,12,27H,1-2,7-8,11,13H2,(H,26,29)(H,24,25,28)
InChIKeyXIUFYILVHDOTFF-UHFFFAOYSA-N
XLogP3.99
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]-N-[4-(hydroxymethyl)oxan-4-yl]pyridine-2-carboxamide
CID 139347861
4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]-N-cyclohexylpyridine-2-carboxamide
CID 139347813
4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]-N-(2-methylpentan-2-yl)pyridine-2-carboxamide
CID 139347713
4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]-N-(3,3-difluoropiperidin-4-yl)pyridine-2-carboxamide
CID 139348428
N-tert-butyl-4-[[2-(4-chloro-2-hydroxyphenyl)acetyl]amino]pyridine-2-carboxamide
CID 139348454
N-[(5-chloro-2-hydroxyphenyl)methyl]-4-(2,2-dimethylpropanoylamino)pyridine-2-carboxamide
CID 155388867
4-[[2-(2-chlorophenyl)acetyl]amino]-N-(1-ethylcyclopropyl)pyridine-2-carboxamide
CID 170050610
tert-butyl 6-[[4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]pyridine-2-carbonyl]amino]-1-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 170050101
4-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-N-cyclohexylpyridine-2-carboxamide
CID 139347906
N-(4-cyanooxan-4-yl)-4-[[2-(5-fluoro-2-hydroxyphenyl)acetyl]amino]pyridine-2-carboxamide
CID 139366506
4-[[2-(4-tert-butyl-2-chloro-5-hydroxyphenyl)acetyl]amino]-N-(1-cyanocyclopropyl)pyridine-2-carboxamide
CID 155588572
3-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]-N-cyclohexylbenzamide
CID 139348505

Frequently Asked Questions

What is the IUPAC name of N-(1-bicyclo[3.2.1]oct-5-enyl)-4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]pyridine-2-carboxamide?
The IUPAC name of N-(1-bicyclo[3.2.1]oct-5-enyl)-4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]pyridine-2-carboxamide (CID 167213391) is N-(1-bicyclo[3.2.1]oct-5-enyl)-4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]pyridine-2-carboxamide.
What is the SMILES notation for N-(1-bicyclo[3.2.1]oct-5-enyl)-4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]pyridine-2-carboxamide?
The canonical SMILES for N-(1-bicyclo[3.2.1]oct-5-enyl)-4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]pyridine-2-carboxamide is O=C(Cc1cc(Cl)ccc1O)Nc1ccnc(C(=O)NC23CC=C(CCC2)C3)c1.
What is the InChIKey of N-(1-bicyclo[3.2.1]oct-5-enyl)-4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]pyridine-2-carboxamide?
The InChIKey is XIUFYILVHDOTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c23-16-3-4-19(27)15(10-16)11-20(28)25-17-6-9-24-18(12-17)21(29)26-22-7-1-2-14(13-22)5-8-22/h3-6,9-10,12,27H,1-2,7-8,11,13H2,(H,26,29)(H,24,25,28).
What are the key properties of N-(1-bicyclo[3.2.1]oct-5-enyl)-4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]pyridine-2-carboxamide?
N-(1-bicyclo[3.2.1]oct-5-enyl)-4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]pyridine-2-carboxamide has a molecular weight of 411.89 g/mol, XLogP of 3.99, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bicyclo[3.2.1]oct-5-enyl)-4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 167213391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).