3-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide

C24H20N6O3 — CID 25064305

IUPAC3-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2ccc3nnc(COc4ccnc5cc(OC)ccc45)n3n2)c1
InChIInChI=1S/C24H20N6O3/c1-25-24(31)16-5-3-4-15(12-16)19-8-9-22-27-28-23(30(22)29-19)14-33-21-10-11-26-20-13-17(32-2)6-7-18(20)21/h3-13H,14H2,1-2H3,(H,25,31)
InChIKeyFIIGCANJJAUVGT-UHFFFAOYSA-N
MW440.46 g/mol
LogP3.29
Rot. Bonds6

About 3-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide

3-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide (PubChem CID 25064305) has the molecular formula C24H20N6O3 and a molecular weight of 440.46 g/mol. Its IUPAC name is 3-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide
PubChem CID25064305
Molecular FormulaC24H20N6O3
Molecular Weight440.46 g/mol
Exact Mass440.16
IUPAC Name3-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2ccc3nnc(COc4ccnc5cc(OC)ccc45)n3n2)c1
InChIInChI=1S/C24H20N6O3/c1-25-24(31)16-5-3-4-15(12-16)19-8-9-22-27-28-23(30(22)29-19)14-33-21-10-11-26-20-13-17(32-2)6-7-18(20)21/h3-13H,14H2,1-2H3,(H,25,31)
InChIKeyFIIGCANJJAUVGT-UHFFFAOYSA-N
XLogP3.29
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide?
The IUPAC name of 3-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide (CID 25064305) is 3-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide.
What is the SMILES notation for 3-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide?
The canonical SMILES for 3-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide is CNC(=O)c1cccc(-c2ccc3nnc(COc4ccnc5cc(OC)ccc45)n3n2)c1.
What is the InChIKey of 3-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide?
The InChIKey is FIIGCANJJAUVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O3/c1-25-24(31)16-5-3-4-15(12-16)19-8-9-22-27-28-23(30(22)29-19)14-33-21-10-11-26-20-13-17(32-2)6-7-18(20)21/h3-13H,14H2,1-2H3,(H,25,31).
What are the key properties of 3-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide?
3-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide has a molecular weight of 440.46 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide is sourced from PubChem (CID 25064305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).