6-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,3-dihydrochromen-4-one

C25H18N4O2 — CID 177380745

IUPAC6-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,3-dihydrochromen-4-one
SMILESO=C1CCOc2ccc(-c3ccc4nnc(Cc5ccc6ncccc6c5)n4c3)cc21
InChIInChI=1S/C25H18N4O2/c30-22-9-11-31-23-7-4-17(14-20(22)23)19-5-8-24-27-28-25(29(24)15-19)13-16-3-6-21-18(12-16)2-1-10-26-21/h1-8,10,12,14-15H,9,11,13H2
InChIKeyOTOWCUCXMWTAFP-UHFFFAOYSA-N
MW406.45 g/mol
LogP4.50
Rot. Bonds3

About 6-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,3-dihydrochromen-4-one

6-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,3-dihydrochromen-4-one (PubChem CID 177380745) has the molecular formula C25H18N4O2 and a molecular weight of 406.45 g/mol. Its IUPAC name is 6-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name6-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,3-dihydrochromen-4-one
PubChem CID177380745
Molecular FormulaC25H18N4O2
Molecular Weight406.45 g/mol
Exact Mass406.14
IUPAC Name6-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,3-dihydrochromen-4-one
SMILESO=C1CCOc2ccc(-c3ccc4nnc(Cc5ccc6ncccc6c5)n4c3)cc21
InChIInChI=1S/C25H18N4O2/c30-22-9-11-31-23-7-4-17(14-20(22)23)19-5-8-24-27-28-25(29(24)15-19)13-16-3-6-21-18(12-16)2-1-10-26-21/h1-8,10,12,14-15H,9,11,13H2
InChIKeyOTOWCUCXMWTAFP-UHFFFAOYSA-N
XLogP4.50
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,3-dihydrochromen-4-one with MolForge

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Related Compounds

7-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3,4-dihydro-2H-naphthalen-1-one
CID 175976372
6-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]indol-2-one
CID 175976359
6-[[6-(3,4-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline
CID 24965874
N-methyl-4-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzenesulfonamide
CID 24964451
7-quinolin-6-yl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
CID 69167722
2-quinolin-6-yl-4,5-dihydro-1,3-oxazole
CID 174566262
6-(1,3-dioxolan-2-ylmethyl)quinoline
CID 165178213
6-[[6-[4-(4-methylsulfonylphenoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline
CID 24968366
3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzenesulfonamide
CID 24963387
2-(quinolin-6-ylmethyl)isoindole-1,3-dione
CID 23079294
2-fluoro-N-methyl-4-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide
CID 24779725
7-(morpholin-4-ylmethyl)-4-(quinolin-6-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 126465228

Frequently Asked Questions

What is the IUPAC name of 6-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,3-dihydrochromen-4-one?
The IUPAC name of 6-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,3-dihydrochromen-4-one (CID 177380745) is 6-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,3-dihydrochromen-4-one.
What is the SMILES notation for 6-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,3-dihydrochromen-4-one?
The canonical SMILES for 6-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,3-dihydrochromen-4-one is O=C1CCOc2ccc(-c3ccc4nnc(Cc5ccc6ncccc6c5)n4c3)cc21.
What is the InChIKey of 6-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,3-dihydrochromen-4-one?
The InChIKey is OTOWCUCXMWTAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O2/c30-22-9-11-31-23-7-4-17(14-20(22)23)19-5-8-24-27-28-25(29(24)15-19)13-16-3-6-21-18(12-16)2-1-10-26-21/h1-8,10,12,14-15H,9,11,13H2.
What are the key properties of 6-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,3-dihydrochromen-4-one?
6-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,3-dihydrochromen-4-one has a molecular weight of 406.45 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 177380745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).