6-hydroxy-7-(6-piperazin-1-ylpyridazin-3-yl)quinoline-2-carbonitrile;methyl 6-hydroxy-7-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinoline-2-carboxylate

C43H47N11O4 — CID 161011868

About 6-hydroxy-7-(6-piperazin-1-ylpyridazin-3-yl)quinoline-2-carbonitrile;methyl 6-hydroxy-7-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinoline-2-carboxylate

6-hydroxy-7-(6-piperazin-1-ylpyridazin-3-yl)quinoline-2-carbonitrile;methyl 6-hydroxy-7-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinoline-2-carboxylate (PubChem CID 161011868) has the molecular formula C43H47N11O4 and a molecular weight of 781.92 g/mol. Its IUPAC name is 6-hydroxy-7-(6-piperazin-1-ylpyridazin-3-yl)quinoline-2-carbonitrile;methyl 6-hydroxy-7-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinoline-2-carboxylate.

Molecular Properties

• Compound Name: 6-hydroxy-7-(6-piperazin-1-ylpyridazin-3-yl)quinoline-2-carbonitrile;methyl 6-hydroxy-7-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinoline-2-carboxylate
• PubChem CID: 161011868
• Molecular Formula: C43H47N11O4
• Molecular Weight: 781.92 g/mol
• Exact Mass: 781.38
• IUPAC Name: 6-hydroxy-7-(6-piperazin-1-ylpyridazin-3-yl)quinoline-2-carbonitrile;methyl 6-hydroxy-7-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinoline-2-carboxylate
• SMILES: COC(=O)c1ccc2cc(O)c(-c3ccc(N(C)C4CC(C)(C)NC(C)(C)C4)nn3)cc2n1.N#Cc1ccc2cc(O)c(-c3ccc(N4CCNCC4)nn3)cc2n1
• InChI: InChI=1S/C25H31N5O3.C18H16N6O/c1-24(2)13-16(14-25(3,4)29-24)30(5)22-10-9-18(27-28-22)17-12-20-15(11-21(17)31)7-8-19(26-20)23(32)33-6;19-11-13-2-1-12-9-17(25)14(10-16(12)21-13)15-3-4-18(23-22-15)24-7-5-20-6-8-24/h7-12,16,29,31H,13-14H2,1-6H3;1-4,9-10,20,25H,5-8H2
• InChIKey: TXFLRIXPYSUORX-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 198.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	781.92
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-7-(6-piperazin-1-ylpyridazin-3-yl)quinoline-2-carbonitrile;methyl 6-hydroxy-7-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinoline-2-carboxylate?

The IUPAC name of 6-hydroxy-7-(6-piperazin-1-ylpyridazin-3-yl)quinoline-2-carbonitrile;methyl 6-hydroxy-7-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinoline-2-carboxylate (CID 161011868) is 6-hydroxy-7-(6-piperazin-1-ylpyridazin-3-yl)quinoline-2-carbonitrile;methyl 6-hydroxy-7-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinoline-2-carboxylate.

What is the SMILES notation for 6-hydroxy-7-(6-piperazin-1-ylpyridazin-3-yl)quinoline-2-carbonitrile;methyl 6-hydroxy-7-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinoline-2-carboxylate?

The canonical SMILES for 6-hydroxy-7-(6-piperazin-1-ylpyridazin-3-yl)quinoline-2-carbonitrile;methyl 6-hydroxy-7-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinoline-2-carboxylate is COC(=O)c1ccc2cc(O)c(-c3ccc(N(C)C4CC(C)(C)NC(C)(C)C4)nn3)cc2n1.N#Cc1ccc2cc(O)c(-c3ccc(N4CCNCC4)nn3)cc2n1.

What is the InChIKey of 6-hydroxy-7-(6-piperazin-1-ylpyridazin-3-yl)quinoline-2-carbonitrile;methyl 6-hydroxy-7-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinoline-2-carboxylate?

The InChIKey is TXFLRIXPYSUORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3.C18H16N6O/c1-24(2)13-16(14-25(3,4)29-24)30(5)22-10-9-18(27-28-22)17-12-20-15(11-21(17)31)7-8-19(26-20)23(32)33-6;19-11-13-2-1-12-9-17(25)14(10-16(12)21-13)15-3-4-18(23-22-15)24-7-5-20-6-8-24/h7-12,16,29,31H,13-14H2,1-6H3;1-4,9-10,20,25H,5-8H2.

What are the key properties of 6-hydroxy-7-(6-piperazin-1-ylpyridazin-3-yl)quinoline-2-carbonitrile;methyl 6-hydroxy-7-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinoline-2-carboxylate?

6-hydroxy-7-(6-piperazin-1-ylpyridazin-3-yl)quinoline-2-carbonitrile;methyl 6-hydroxy-7-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinoline-2-carboxylate has a molecular weight of 781.92 g/mol, XLogP of 5.61, 6 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-hydroxy-7-(6-piperazin-1-ylpyridazin-3-yl)quinoline-2-carbonitrile;methyl 6-hydroxy-7-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinoline-2-carboxylate is sourced from PubChem (CID 161011868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).