2-chloro-N-(2-hydroxypropoxy)-4-[3-(quinolin-6-ylmethyl)-1,2-dihydrotriazolo[4,5-b]pyridin-5-yl]benzamide

C25H23ClN6O3 — CID 123181910

IUPAC2-chloro-N-(2-hydroxypropoxy)-4-[3-(quinolin-6-ylmethyl)-1,2-dihydrotriazolo[4,5-b]pyridin-5-yl]benzamide
SMILESCC(O)CONC(=O)c1ccc(-c2ccc3c(n2)N(Cc2ccc4ncccc4c2)NN3)cc1Cl
InChIInChI=1S/C25H23ClN6O3/c1-15(33)14-35-30-25(34)19-6-5-18(12-20(19)26)22-8-9-23-24(28-22)32(31-29-23)13-16-4-7-21-17(11-16)3-2-10-27-21/h2-12,15,29,31,33H,13-14H2,1H3,(H,30,34)
InChIKeyWMGQQVDMBAFCIJ-UHFFFAOYSA-N
MW490.95 g/mol
LogP3.84
Rot. Bonds7

About 2-chloro-N-(2-hydroxypropoxy)-4-[3-(quinolin-6-ylmethyl)-1,2-dihydrotriazolo[4,5-b]pyridin-5-yl]benzamide

2-chloro-N-(2-hydroxypropoxy)-4-[3-(quinolin-6-ylmethyl)-1,2-dihydrotriazolo[4,5-b]pyridin-5-yl]benzamide (PubChem CID 123181910) has the molecular formula C25H23ClN6O3 and a molecular weight of 490.95 g/mol. Its IUPAC name is 2-chloro-N-(2-hydroxypropoxy)-4-[3-(quinolin-6-ylmethyl)-1,2-dihydrotriazolo[4,5-b]pyridin-5-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-(2-hydroxypropoxy)-4-[3-(quinolin-6-ylmethyl)-1,2-dihydrotriazolo[4,5-b]pyridin-5-yl]benzamide
PubChem CID123181910
Molecular FormulaC25H23ClN6O3
Molecular Weight490.95 g/mol
Exact Mass490.15
IUPAC Name2-chloro-N-(2-hydroxypropoxy)-4-[3-(quinolin-6-ylmethyl)-1,2-dihydrotriazolo[4,5-b]pyridin-5-yl]benzamide
SMILESCC(O)CONC(=O)c1ccc(-c2ccc3c(n2)N(Cc2ccc4ncccc4c2)NN3)cc1Cl
InChIInChI=1S/C25H23ClN6O3/c1-15(33)14-35-30-25(34)19-6-5-18(12-20(19)26)22-8-9-23-24(28-22)32(31-29-23)13-16-4-7-21-17(11-16)3-2-10-27-21/h2-12,15,29,31,33H,13-14H2,1H3,(H,30,34)
InChIKeyWMGQQVDMBAFCIJ-UHFFFAOYSA-N
XLogP3.84
TPSA111.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.95
LogP ≤ 53.84
H-Bond Donors ≤ 54
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-propoxy-4-[3-(quinolin-6-ylmethyl)-1,2-dihydrotriazolo[4,5-b]pyridin-5-yl]benzamide
CID 123460431
2-fluoro-N-(2-methylpropyl)-4-[3-(quinolin-6-ylmethyl)-1,2-dihydrotriazolo[4,5-b]pyridin-5-yl]benzamide
CID 123849268
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-4-[8-(quinolin-6-ylmethyl)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]benzamide
CID 123694813
6-[[5-(1H-pyrazol-5-yl)-1,2-dihydrotriazolo[4,5-b]pyridin-3-yl]methyl]quinoline
CID 118214035
5-[3-(quinolin-6-ylmethyl)-1,2-dihydrotriazolo[4,5-b]pyridin-5-yl]thiophene-2-carbaldehyde
CID 118214051
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-chloro-4-[5-diazenyl-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-N-(2-hydroxyethoxy)benzamide
CID 155371997
2-chloro-4-[3-(1-quinolin-6-ylethyl)triazolo[4,5-b]pyridin-5-yl]benzamide;2-chloro-4-[3-(quinolin-6-ylmethyl)imidazo[4,5-b]pyridin-5-yl]benzamide
CID 162051583
2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoic acid
CID 66994823
2-[[2-methyl-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoyl]amino]oxyethyl 2-methylpropanoate
CID 71767484
N-(2-methoxy-4-pyridinyl)-3-(quinolin-6-ylmethyl)-1,2-dihydrotriazolo[4,5-b]pyridin-5-amine
CID 167146850

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-hydroxypropoxy)-4-[3-(quinolin-6-ylmethyl)-1,2-dihydrotriazolo[4,5-b]pyridin-5-yl]benzamide?
The IUPAC name of 2-chloro-N-(2-hydroxypropoxy)-4-[3-(quinolin-6-ylmethyl)-1,2-dihydrotriazolo[4,5-b]pyridin-5-yl]benzamide (CID 123181910) is 2-chloro-N-(2-hydroxypropoxy)-4-[3-(quinolin-6-ylmethyl)-1,2-dihydrotriazolo[4,5-b]pyridin-5-yl]benzamide.
What is the SMILES notation for 2-chloro-N-(2-hydroxypropoxy)-4-[3-(quinolin-6-ylmethyl)-1,2-dihydrotriazolo[4,5-b]pyridin-5-yl]benzamide?
The canonical SMILES for 2-chloro-N-(2-hydroxypropoxy)-4-[3-(quinolin-6-ylmethyl)-1,2-dihydrotriazolo[4,5-b]pyridin-5-yl]benzamide is CC(O)CONC(=O)c1ccc(-c2ccc3c(n2)N(Cc2ccc4ncccc4c2)NN3)cc1Cl.
What is the InChIKey of 2-chloro-N-(2-hydroxypropoxy)-4-[3-(quinolin-6-ylmethyl)-1,2-dihydrotriazolo[4,5-b]pyridin-5-yl]benzamide?
The InChIKey is WMGQQVDMBAFCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN6O3/c1-15(33)14-35-30-25(34)19-6-5-18(12-20(19)26)22-8-9-23-24(28-22)32(31-29-23)13-16-4-7-21-17(11-16)3-2-10-27-21/h2-12,15,29,31,33H,13-14H2,1H3,(H,30,34).
What are the key properties of 2-chloro-N-(2-hydroxypropoxy)-4-[3-(quinolin-6-ylmethyl)-1,2-dihydrotriazolo[4,5-b]pyridin-5-yl]benzamide?
2-chloro-N-(2-hydroxypropoxy)-4-[3-(quinolin-6-ylmethyl)-1,2-dihydrotriazolo[4,5-b]pyridin-5-yl]benzamide has a molecular weight of 490.95 g/mol, XLogP of 3.84, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-hydroxypropoxy)-4-[3-(quinolin-6-ylmethyl)-1,2-dihydrotriazolo[4,5-b]pyridin-5-yl]benzamide is sourced from PubChem (CID 123181910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).