2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide;7-methoxy-4-[(1S)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinoline;4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline-7-carbonitrile

C69H52ClN17O6 — CID 160869031

About 2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide;7-methoxy-4-[(1S)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinoline;4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline-7-carbonitrile

2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide;7-methoxy-4-[(1S)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinoline;4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline-7-carbonitrile (PubChem CID 160869031) has the molecular formula C69H52ClN17O6 and a molecular weight of 1250.74 g/mol. Its IUPAC name is 2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide;7-methoxy-4-[(1S)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinoline;4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline-7-carbonitrile.

Molecular Properties

• Compound Name: 2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide;7-methoxy-4-[(1S)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinoline;4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline-7-carbonitrile
• PubChem CID: 160869031
• Molecular Formula: C69H52ClN17O6
• Molecular Weight: 1250.74 g/mol
• Exact Mass: 1249.40
• IUPAC Name: 2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide;7-methoxy-4-[(1S)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinoline;4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline-7-carbonitrile
• SMILES: CNC(=O)c1ccc(-c2ccc3nnc(COc4ccnc5cc(OC)ccc45)n3n2)cc1Cl.COc1ccc2c(O[C@@H](C)c3nnc4ccc(-c5ccccc5)nn34)ccnc2c1.N#Cc1ccc2c(OCc3nnc4ccc(-c5ccccc5)nn34)ccnc2c1
• InChI: InChI=1S/C24H19ClN6O3.C23H19N5O2.C22H14N6O/c1-26-24(32)16-5-3-14(11-18(16)25)19-7-8-22-28-29-23(31(22)30-19)13-34-21-9-10-27-20-12-15(33-2)4-6-17(20)21;1-15(30-21-12-13-24-20-14-17(29-2)8-9-18(20)21)23-26-25-22-11-10-19(27-28(22)23)16-6-4-3-5-7-16;23-13-15-6-7-17-19(12-15)24-11-10-20(17)29-14-22-26-25-21-9-8-18(27-28(21)22)16-4-2-1-3-5-16/h3-12H,13H2,1-2H3,(H,26,32);3-15H,1-2H3;1-12H,14H2/t;15-;/m.0./s1
• InChIKey: SLNAGOFAUZQJRO-LBPSVBMUSA-N
• XLogP: 12.22
• TPSA: 266.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1250.74
LogP ≤ 5	12.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide;7-methoxy-4-[(1S)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinoline;4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline-7-carbonitrile?

The IUPAC name of 2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide;7-methoxy-4-[(1S)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinoline;4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline-7-carbonitrile (CID 160869031) is 2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide;7-methoxy-4-[(1S)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinoline;4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline-7-carbonitrile.

What is the SMILES notation for 2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide;7-methoxy-4-[(1S)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinoline;4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline-7-carbonitrile?

The canonical SMILES for 2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide;7-methoxy-4-[(1S)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinoline;4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline-7-carbonitrile is CNC(=O)c1ccc(-c2ccc3nnc(COc4ccnc5cc(OC)ccc45)n3n2)cc1Cl.COc1ccc2c(O[C@@H](C)c3nnc4ccc(-c5ccccc5)nn34)ccnc2c1.N#Cc1ccc2c(OCc3nnc4ccc(-c5ccccc5)nn34)ccnc2c1.

What is the InChIKey of 2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide;7-methoxy-4-[(1S)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinoline;4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline-7-carbonitrile?

The InChIKey is SLNAGOFAUZQJRO-LBPSVBMUSA-N. The full InChI is InChI=1S/C24H19ClN6O3.C23H19N5O2.C22H14N6O/c1-26-24(32)16-5-3-14(11-18(16)25)19-7-8-22-28-29-23(31(22)30-19)13-34-21-9-10-27-20-12-15(33-2)4-6-17(20)21;1-15(30-21-12-13-24-20-14-17(29-2)8-9-18(20)21)23-26-25-22-11-10-19(27-28(22)23)16-6-4-3-5-7-16;23-13-15-6-7-17-19(12-15)24-11-10-20(17)29-14-22-26-25-21-9-8-18(27-28(21)22)16-4-2-1-3-5-16/h3-12H,13H2,1-2H3,(H,26,32);3-15H,1-2H3;1-12H,14H2/t;15-;/m.0./s1.

What are the key properties of 2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide;7-methoxy-4-[(1S)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinoline;4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline-7-carbonitrile?

2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide;7-methoxy-4-[(1S)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinoline;4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline-7-carbonitrile has a molecular weight of 1250.74 g/mol, XLogP of 12.22, 15 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide;7-methoxy-4-[(1S)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinoline;4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline-7-carbonitrile is sourced from PubChem (CID 160869031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).