methyl 8-hydroxy-7-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinoline-2-carboxylate

C25H31N5O3 — CID 174217995

IUPACmethyl 8-hydroxy-7-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinoline-2-carboxylate
SMILESCOC(=O)c1ccc2ccc(-c3ccc(N(C)C4CC(C)(C)NC(C)(C)C4)nn3)c(O)c2n1
InChIInChI=1S/C25H31N5O3/c1-24(2)13-16(14-25(3,4)29-24)30(5)20-12-11-18(27-28-20)17-9-7-15-8-10-19(23(32)33-6)26-21(15)22(17)31/h7-12,16,29,31H,13-14H2,1-6H3
InChIKeyLZMDTKCBXAPWQT-UHFFFAOYSA-N
MW449.56 g/mol
LogP3.93
Rot. Bonds4

About methyl 8-hydroxy-7-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinoline-2-carboxylate

methyl 8-hydroxy-7-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinoline-2-carboxylate (PubChem CID 174217995) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is methyl 8-hydroxy-7-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 8-hydroxy-7-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinoline-2-carboxylate
PubChem CID174217995
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Namemethyl 8-hydroxy-7-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinoline-2-carboxylate
SMILESCOC(=O)c1ccc2ccc(-c3ccc(N(C)C4CC(C)(C)NC(C)(C)C4)nn3)c(O)c2n1
InChIInChI=1S/C25H31N5O3/c1-24(2)13-16(14-25(3,4)29-24)30(5)20-12-11-18(27-28-20)17-9-7-15-8-10-19(23(32)33-6)26-21(15)22(17)31/h7-12,16,29,31H,13-14H2,1-6H3
InChIKeyLZMDTKCBXAPWQT-UHFFFAOYSA-N
XLogP3.93
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 8-hydroxy-7-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinoline-2-carboxylate?
The IUPAC name of methyl 8-hydroxy-7-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinoline-2-carboxylate (CID 174217995) is methyl 8-hydroxy-7-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinoline-2-carboxylate.
What is the SMILES notation for methyl 8-hydroxy-7-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinoline-2-carboxylate?
The canonical SMILES for methyl 8-hydroxy-7-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinoline-2-carboxylate is COC(=O)c1ccc2ccc(-c3ccc(N(C)C4CC(C)(C)NC(C)(C)C4)nn3)c(O)c2n1.
What is the InChIKey of methyl 8-hydroxy-7-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinoline-2-carboxylate?
The InChIKey is LZMDTKCBXAPWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-24(2)13-16(14-25(3,4)29-24)30(5)20-12-11-18(27-28-20)17-9-7-15-8-10-19(23(32)33-6)26-21(15)22(17)31/h7-12,16,29,31H,13-14H2,1-6H3.
What are the key properties of methyl 8-hydroxy-7-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinoline-2-carboxylate?
methyl 8-hydroxy-7-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinoline-2-carboxylate has a molecular weight of 449.56 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-hydroxy-7-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinoline-2-carboxylate is sourced from PubChem (CID 174217995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).