lithium;ethyl 2-(2-methoxyphenyl)imidazo[1,2-b]pyridazine-8-carboxylate;2-(2-methoxyphenyl)imidazo[1,2-b]pyridazine-8-carboxylic acid;hydroxide;hydrate

C30H29LiN6O8 — CID 161373465

IUPAClithium;ethyl 2-(2-methoxyphenyl)imidazo[1,2-b]pyridazine-8-carboxylate;2-(2-methoxyphenyl)imidazo[1,2-b]pyridazine-8-carboxylic acid;hydroxide;hydrate
SMILESCCOC(=O)c1ccnn2cc(-c3ccccc3OC)nc12.COc1ccccc1-c1cn2nccc(C(=O)O)c2n1.O.[Li+].[OH-]
InChIInChI=1S/C16H15N3O3.C14H11N3O3.Li.2H2O/c1-3-22-16(20)12-8-9-17-19-10-13(18-15(12)19)11-6-4-5-7-14(11)21-2;1-20-12-5-3-2-4-9(12)11-8-17-13(16-11)10(14(18)19)6-7-15-17;;;/h4-10H,3H2,1-2H3;2-8H,1H3,(H,18,19);;2*1H2/q;;+1;;/p-1
InChIKeyGLWDYYJOERNZIN-UHFFFAOYSA-M
MW608.54 g/mol
LogP0.69
Rot. Bonds7

About lithium;ethyl 2-(2-methoxyphenyl)imidazo[1,2-b]pyridazine-8-carboxylate;2-(2-methoxyphenyl)imidazo[1,2-b]pyridazine-8-carboxylic acid;hydroxide;hydrate

lithium;ethyl 2-(2-methoxyphenyl)imidazo[1,2-b]pyridazine-8-carboxylate;2-(2-methoxyphenyl)imidazo[1,2-b]pyridazine-8-carboxylic acid;hydroxide;hydrate (PubChem CID 161373465) has the molecular formula C30H29LiN6O8 and a molecular weight of 608.54 g/mol. Its IUPAC name is lithium;ethyl 2-(2-methoxyphenyl)imidazo[1,2-b]pyridazine-8-carboxylate;2-(2-methoxyphenyl)imidazo[1,2-b]pyridazine-8-carboxylic acid;hydroxide;hydrate.

Molecular Properties

Compound Namelithium;ethyl 2-(2-methoxyphenyl)imidazo[1,2-b]pyridazine-8-carboxylate;2-(2-methoxyphenyl)imidazo[1,2-b]pyridazine-8-carboxylic acid;hydroxide;hydrate
PubChem CID161373465
Molecular FormulaC30H29LiN6O8
Molecular Weight608.54 g/mol
Exact Mass608.22
IUPAC Namelithium;ethyl 2-(2-methoxyphenyl)imidazo[1,2-b]pyridazine-8-carboxylate;2-(2-methoxyphenyl)imidazo[1,2-b]pyridazine-8-carboxylic acid;hydroxide;hydrate
SMILESCCOC(=O)c1ccnn2cc(-c3ccccc3OC)nc12.COc1ccccc1-c1cn2nccc(C(=O)O)c2n1.O.[Li+].[OH-]
InChIInChI=1S/C16H15N3O3.C14H11N3O3.Li.2H2O/c1-3-22-16(20)12-8-9-17-19-10-13(18-15(12)19)11-6-4-5-7-14(11)21-2;1-20-12-5-3-2-4-9(12)11-8-17-13(16-11)10(14(18)19)6-7-15-17;;;/h4-10H,3H2,1-2H3;2-8H,1H3,(H,18,19);;2*1H2/q;;+1;;/p-1
InChIKeyGLWDYYJOERNZIN-UHFFFAOYSA-M
XLogP0.69
TPSA203.94 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.54
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze lithium;ethyl 2-(2-methoxyphenyl)imidazo[1,2-b]pyridazine-8-carboxylate;2-(2-methoxyphenyl)imidazo[1,2-b]pyridazine-8-carboxylic acid;hydroxide;hydrate with MolForge

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Related Compounds

US10774086, Example 24
CID 139465947
6-[4-(Benzyloxy)phenyl]-1-(Pyridin-4-Ylmethyl)-1h-Pyrazolo[3,4-B]pyridine-4-Carboxylic Acid
CID 60196212
5-(2-(2-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-7-ylcarbamoyl)-1-methyl-1H-pyrazole-4-carboxylic acid
CID 67774030
5-[2-(2-methoxy-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-7-ylcarbamoyl]-1-methyl-1H-pyrazole-4-carboxylic acid ethyl ester
CID 67775649
2-[6-(3-Phenylmethoxyphenyl)imidazo[1,2-b]pyridazin-2-yl]acetic acid
CID 154659094
2-[6-(3-Methoxyphenyl)imidazo[1,2-b]pyridazin-2-yl]acetic acid
CID 154659101
2-[6-(4-Methoxyphenyl)imidazo[1,2-b]pyridazin-2-yl]acetic acid
CID 155019861
US10774086, Example 23
CID 134551595
6-(4-Methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600544
6-(4-Octoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600545
6-(4-Phenoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600674
6-[4-[(4-Methoxyphenyl)methoxy]phenyl]-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600675

Frequently Asked Questions

What is the IUPAC name of lithium;ethyl 2-(2-methoxyphenyl)imidazo[1,2-b]pyridazine-8-carboxylate;2-(2-methoxyphenyl)imidazo[1,2-b]pyridazine-8-carboxylic acid;hydroxide;hydrate?
The IUPAC name of lithium;ethyl 2-(2-methoxyphenyl)imidazo[1,2-b]pyridazine-8-carboxylate;2-(2-methoxyphenyl)imidazo[1,2-b]pyridazine-8-carboxylic acid;hydroxide;hydrate (CID 161373465) is lithium;ethyl 2-(2-methoxyphenyl)imidazo[1,2-b]pyridazine-8-carboxylate;2-(2-methoxyphenyl)imidazo[1,2-b]pyridazine-8-carboxylic acid;hydroxide;hydrate.
What is the SMILES notation for lithium;ethyl 2-(2-methoxyphenyl)imidazo[1,2-b]pyridazine-8-carboxylate;2-(2-methoxyphenyl)imidazo[1,2-b]pyridazine-8-carboxylic acid;hydroxide;hydrate?
The canonical SMILES for lithium;ethyl 2-(2-methoxyphenyl)imidazo[1,2-b]pyridazine-8-carboxylate;2-(2-methoxyphenyl)imidazo[1,2-b]pyridazine-8-carboxylic acid;hydroxide;hydrate is CCOC(=O)c1ccnn2cc(-c3ccccc3OC)nc12.COc1ccccc1-c1cn2nccc(C(=O)O)c2n1.O.[Li+].[OH-].
What is the InChIKey of lithium;ethyl 2-(2-methoxyphenyl)imidazo[1,2-b]pyridazine-8-carboxylate;2-(2-methoxyphenyl)imidazo[1,2-b]pyridazine-8-carboxylic acid;hydroxide;hydrate?
The InChIKey is GLWDYYJOERNZIN-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H15N3O3.C14H11N3O3.Li.2H2O/c1-3-22-16(20)12-8-9-17-19-10-13(18-15(12)19)11-6-4-5-7-14(11)21-2;1-20-12-5-3-2-4-9(12)11-8-17-13(16-11)10(14(18)19)6-7-15-17;;;/h4-10H,3H2,1-2H3;2-8H,1H3,(H,18,19);;2*1H2/q;;+1;;/p-1.
What are the key properties of lithium;ethyl 2-(2-methoxyphenyl)imidazo[1,2-b]pyridazine-8-carboxylate;2-(2-methoxyphenyl)imidazo[1,2-b]pyridazine-8-carboxylic acid;hydroxide;hydrate?
lithium;ethyl 2-(2-methoxyphenyl)imidazo[1,2-b]pyridazine-8-carboxylate;2-(2-methoxyphenyl)imidazo[1,2-b]pyridazine-8-carboxylic acid;hydroxide;hydrate has a molecular weight of 608.54 g/mol, XLogP of 0.69, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;ethyl 2-(2-methoxyphenyl)imidazo[1,2-b]pyridazine-8-carboxylate;2-(2-methoxyphenyl)imidazo[1,2-b]pyridazine-8-carboxylic acid;hydroxide;hydrate is sourced from PubChem (CID 161373465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).