2-chloro-N-(1-hydroxy-2-methylpropan-2-yl)oxy-4-[3-(quinolin-8-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide

C26H23ClN6O3 — CID 155352045

IUPAC2-chloro-N-(1-hydroxy-2-methylpropan-2-yl)oxy-4-[3-(quinolin-8-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide
SMILESCC(C)(CO)ONC(=O)c1ccc(-c2ccc3nnn(Cc4cccc5cccnc45)c3n2)cc1Cl
InChIInChI=1S/C26H23ClN6O3/c1-26(2,15-34)36-31-25(35)19-9-8-17(13-20(19)27)21-10-11-22-24(29-21)33(32-30-22)14-18-6-3-5-16-7-4-12-28-23(16)18/h3-13,34H,14-15H2,1-2H3,(H,31,35)
InChIKeyUYEFFHFJDNCCGK-UHFFFAOYSA-N
MW502.96 g/mol
LogP4.18
Rot. Bonds7

About 2-chloro-N-(1-hydroxy-2-methylpropan-2-yl)oxy-4-[3-(quinolin-8-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide

2-chloro-N-(1-hydroxy-2-methylpropan-2-yl)oxy-4-[3-(quinolin-8-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide (PubChem CID 155352045) has the molecular formula C26H23ClN6O3 and a molecular weight of 502.96 g/mol. Its IUPAC name is 2-chloro-N-(1-hydroxy-2-methylpropan-2-yl)oxy-4-[3-(quinolin-8-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-(1-hydroxy-2-methylpropan-2-yl)oxy-4-[3-(quinolin-8-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide
PubChem CID155352045
Molecular FormulaC26H23ClN6O3
Molecular Weight502.96 g/mol
Exact Mass502.15
IUPAC Name2-chloro-N-(1-hydroxy-2-methylpropan-2-yl)oxy-4-[3-(quinolin-8-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide
SMILESCC(C)(CO)ONC(=O)c1ccc(-c2ccc3nnn(Cc4cccc5cccnc45)c3n2)cc1Cl
InChIInChI=1S/C26H23ClN6O3/c1-26(2,15-34)36-31-25(35)19-9-8-17(13-20(19)27)21-10-11-22-24(29-21)33(32-30-22)14-18-6-3-5-16-7-4-12-28-23(16)18/h3-13,34H,14-15H2,1-2H3,(H,31,35)
InChIKeyUYEFFHFJDNCCGK-UHFFFAOYSA-N
XLogP4.18
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.96
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-(1-hydroxy-2-methylpropan-2-yl)oxy-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide
CID 71767761
2-chloro-N-ethyl-4-[3-[(7-fluoroquinolin-8-yl)methyl]triazolo[4,5-b]pyridin-5-yl]benzamide
CID 135353699
N-[3-(dimethylamino)-3-oxopropyl]-2-fluoro-4-[3-(quinolin-8-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide
CID 135353697
2,6-difluoro-4-[3-(quinolin-8-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide
CID 135353659
2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoic acid
CID 66994823
2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]-N-(1H-1,2,4-triazol-5-yl)benzamide
CID 58514800
2-[[2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]ethyl 2-methylpropanoate
CID 140667566
N-(oxan-4-yl)-4-[3-(quinolin-8-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide
CID 135353695
2-fluoro-4-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyridin-5-yl]-N-(2-hydroxyethoxy)benzamide
CID 71766032
2-[[2-methyl-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoyl]amino]oxyethyl 2-methylpropanoate
CID 71767484
2-[[2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 155352022
1-[2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]-5-(dimethylamino)pentan-1-one
CID 58514614

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-hydroxy-2-methylpropan-2-yl)oxy-4-[3-(quinolin-8-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide?
The IUPAC name of 2-chloro-N-(1-hydroxy-2-methylpropan-2-yl)oxy-4-[3-(quinolin-8-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide (CID 155352045) is 2-chloro-N-(1-hydroxy-2-methylpropan-2-yl)oxy-4-[3-(quinolin-8-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide.
What is the SMILES notation for 2-chloro-N-(1-hydroxy-2-methylpropan-2-yl)oxy-4-[3-(quinolin-8-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide?
The canonical SMILES for 2-chloro-N-(1-hydroxy-2-methylpropan-2-yl)oxy-4-[3-(quinolin-8-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide is CC(C)(CO)ONC(=O)c1ccc(-c2ccc3nnn(Cc4cccc5cccnc45)c3n2)cc1Cl.
What is the InChIKey of 2-chloro-N-(1-hydroxy-2-methylpropan-2-yl)oxy-4-[3-(quinolin-8-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide?
The InChIKey is UYEFFHFJDNCCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN6O3/c1-26(2,15-34)36-31-25(35)19-9-8-17(13-20(19)27)21-10-11-22-24(29-21)33(32-30-22)14-18-6-3-5-16-7-4-12-28-23(16)18/h3-13,34H,14-15H2,1-2H3,(H,31,35).
What are the key properties of 2-chloro-N-(1-hydroxy-2-methylpropan-2-yl)oxy-4-[3-(quinolin-8-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide?
2-chloro-N-(1-hydroxy-2-methylpropan-2-yl)oxy-4-[3-(quinolin-8-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide has a molecular weight of 502.96 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1-hydroxy-2-methylpropan-2-yl)oxy-4-[3-(quinolin-8-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide is sourced from PubChem (CID 155352045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).