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

C25H23ClN6O2 — CID 123460431

IUPAC2-chloro-N-propoxy-4-[3-(quinolin-6-ylmethyl)-1,2-dihydrotriazolo[4,5-b]pyridin-5-yl]benzamide
SMILESCCCONC(=O)c1ccc(-c2ccc3c(n2)N(Cc2ccc4ncccc4c2)NN3)cc1Cl
InChIInChI=1S/C25H23ClN6O2/c1-2-12-34-30-25(33)19-7-6-18(14-20(19)26)22-9-10-23-24(28-22)32(31-29-23)15-16-5-8-21-17(13-16)4-3-11-27-21/h3-11,13-14,29,31H,2,12,15H2,1H3,(H,30,33)
InChIKeyFGGMIGSIDMKBNT-UHFFFAOYSA-N
MW474.95 g/mol
LogP4.87
Rot. Bonds7

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

2-chloro-N-propoxy-4-[3-(quinolin-6-ylmethyl)-1,2-dihydrotriazolo[4,5-b]pyridin-5-yl]benzamide (PubChem CID 123460431) has the molecular formula C25H23ClN6O2 and a molecular weight of 474.95 g/mol. Its IUPAC name is 2-chloro-N-propoxy-4-[3-(quinolin-6-ylmethyl)-1,2-dihydrotriazolo[4,5-b]pyridin-5-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-propoxy-4-[3-(quinolin-6-ylmethyl)-1,2-dihydrotriazolo[4,5-b]pyridin-5-yl]benzamide
PubChem CID123460431
Molecular FormulaC25H23ClN6O2
Molecular Weight474.95 g/mol
Exact Mass474.16
IUPAC Name2-chloro-N-propoxy-4-[3-(quinolin-6-ylmethyl)-1,2-dihydrotriazolo[4,5-b]pyridin-5-yl]benzamide
SMILESCCCONC(=O)c1ccc(-c2ccc3c(n2)N(Cc2ccc4ncccc4c2)NN3)cc1Cl
InChIInChI=1S/C25H23ClN6O2/c1-2-12-34-30-25(33)19-7-6-18(14-20(19)26)22-9-10-23-24(28-22)32(31-29-23)15-16-5-8-21-17(13-16)4-3-11-27-21/h3-11,13-14,29,31H,2,12,15H2,1H3,(H,30,33)
InChIKeyFGGMIGSIDMKBNT-UHFFFAOYSA-N
XLogP4.87
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.95
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(2-hydroxypropoxy)-4-[3-(quinolin-6-ylmethyl)-1,2-dihydrotriazolo[4,5-b]pyridin-5-yl]benzamide
CID 123181910
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
2-chloro-4-[5-diazenyl-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-N-(2-hydroxyethoxy)benzamide
CID 155371997
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-[[2-methyl-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoyl]amino]oxyethyl 2-methylpropanoate
CID 71767484
2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoic acid
CID 66994823
N-(2-methoxy-4-pyridinyl)-3-(quinolin-6-ylmethyl)-1,2-dihydrotriazolo[4,5-b]pyridin-5-amine
CID 167146850
2-chloro-N-[3-(dimethylamino)propyl]-4-[3-(quinolin-6-ylmethyl)imidazo[4,5-b]pyridin-5-yl]benzamide
CID 71767481

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-propoxy-4-[3-(quinolin-6-ylmethyl)-1,2-dihydrotriazolo[4,5-b]pyridin-5-yl]benzamide?
The IUPAC name of 2-chloro-N-propoxy-4-[3-(quinolin-6-ylmethyl)-1,2-dihydrotriazolo[4,5-b]pyridin-5-yl]benzamide (CID 123460431) is 2-chloro-N-propoxy-4-[3-(quinolin-6-ylmethyl)-1,2-dihydrotriazolo[4,5-b]pyridin-5-yl]benzamide.
What is the SMILES notation for 2-chloro-N-propoxy-4-[3-(quinolin-6-ylmethyl)-1,2-dihydrotriazolo[4,5-b]pyridin-5-yl]benzamide?
The canonical SMILES for 2-chloro-N-propoxy-4-[3-(quinolin-6-ylmethyl)-1,2-dihydrotriazolo[4,5-b]pyridin-5-yl]benzamide is CCCONC(=O)c1ccc(-c2ccc3c(n2)N(Cc2ccc4ncccc4c2)NN3)cc1Cl.
What is the InChIKey of 2-chloro-N-propoxy-4-[3-(quinolin-6-ylmethyl)-1,2-dihydrotriazolo[4,5-b]pyridin-5-yl]benzamide?
The InChIKey is FGGMIGSIDMKBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN6O2/c1-2-12-34-30-25(33)19-7-6-18(14-20(19)26)22-9-10-23-24(28-22)32(31-29-23)15-16-5-8-21-17(13-16)4-3-11-27-21/h3-11,13-14,29,31H,2,12,15H2,1H3,(H,30,33).
What are the key properties of 2-chloro-N-propoxy-4-[3-(quinolin-6-ylmethyl)-1,2-dihydrotriazolo[4,5-b]pyridin-5-yl]benzamide?
2-chloro-N-propoxy-4-[3-(quinolin-6-ylmethyl)-1,2-dihydrotriazolo[4,5-b]pyridin-5-yl]benzamide has a molecular weight of 474.95 g/mol, XLogP of 4.87, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-propoxy-4-[3-(quinolin-6-ylmethyl)-1,2-dihydrotriazolo[4,5-b]pyridin-5-yl]benzamide is sourced from PubChem (CID 123460431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).