6-hydroxy-3-methyl-7-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinoline-2-carboxylic acid

C25H31N5O3 — CID 137046691

IUPAC6-hydroxy-3-methyl-7-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinoline-2-carboxylic acid
SMILESCc1cc2cc(O)c(-c3ccc(N(C)C4CC(C)(C)NC(C)(C)C4)nn3)cc2nc1C(=O)O
InChIInChI=1S/C25H31N5O3/c1-14-9-15-10-20(31)17(11-19(15)26-22(14)23(32)33)18-7-8-21(28-27-18)30(6)16-12-24(2,3)29-25(4,5)13-16/h7-11,16,29,31H,12-13H2,1-6H3,(H,32,33)
InChIKeyBTJOFTRPKHMBEI-UHFFFAOYSA-N
MW449.56 g/mol
LogP4.15
Rot. Bonds4

About 6-hydroxy-3-methyl-7-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinoline-2-carboxylic acid

6-hydroxy-3-methyl-7-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinoline-2-carboxylic acid (PubChem CID 137046691) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is 6-hydroxy-3-methyl-7-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinoline-2-carboxylic acid.

Molecular Properties

Compound Name6-hydroxy-3-methyl-7-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinoline-2-carboxylic acid
PubChem CID137046691
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name6-hydroxy-3-methyl-7-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinoline-2-carboxylic acid
SMILESCc1cc2cc(O)c(-c3ccc(N(C)C4CC(C)(C)NC(C)(C)C4)nn3)cc2nc1C(=O)O
InChIInChI=1S/C25H31N5O3/c1-14-9-15-10-20(31)17(11-19(15)26-22(14)23(32)33)18-7-8-21(28-27-18)30(6)16-12-24(2,3)29-25(4,5)13-16/h7-11,16,29,31H,12-13H2,1-6H3,(H,32,33)
InChIKeyBTJOFTRPKHMBEI-UHFFFAOYSA-N
XLogP4.15
TPSA111.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-3-methyl-7-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinoline-2-carboxylic acid?
The IUPAC name of 6-hydroxy-3-methyl-7-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinoline-2-carboxylic acid (CID 137046691) is 6-hydroxy-3-methyl-7-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinoline-2-carboxylic acid.
What is the SMILES notation for 6-hydroxy-3-methyl-7-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinoline-2-carboxylic acid?
The canonical SMILES for 6-hydroxy-3-methyl-7-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinoline-2-carboxylic acid is Cc1cc2cc(O)c(-c3ccc(N(C)C4CC(C)(C)NC(C)(C)C4)nn3)cc2nc1C(=O)O.
What is the InChIKey of 6-hydroxy-3-methyl-7-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinoline-2-carboxylic acid?
The InChIKey is BTJOFTRPKHMBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-14-9-15-10-20(31)17(11-19(15)26-22(14)23(32)33)18-7-8-21(28-27-18)30(6)16-12-24(2,3)29-25(4,5)13-16/h7-11,16,29,31H,12-13H2,1-6H3,(H,32,33).
What are the key properties of 6-hydroxy-3-methyl-7-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinoline-2-carboxylic acid?
6-hydroxy-3-methyl-7-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinoline-2-carboxylic acid has a molecular weight of 449.56 g/mol, XLogP of 4.15, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-3-methyl-7-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinoline-2-carboxylic acid is sourced from PubChem (CID 137046691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).