methyl 2-[5-chloro-6-oxo-4-(quinolin-8-ylmethylamino)pyridazin-1-yl]benzoate

C22H17ClN4O3 — CID 133277487

IUPACmethyl 2-[5-chloro-6-oxo-4-(quinolin-8-ylmethylamino)pyridazin-1-yl]benzoate
SMILESCOC(=O)c1ccccc1-n1ncc(NCc2cccc3cccnc23)c(Cl)c1=O
InChIInChI=1S/C22H17ClN4O3/c1-30-22(29)16-9-2-3-10-18(16)27-21(28)19(23)17(13-26-27)25-12-15-7-4-6-14-8-5-11-24-20(14)15/h2-11,13,25H,12H2,1H3
InChIKeyOVVNPZGTLASSMG-UHFFFAOYSA-N
MW420.86 g/mol
LogP3.83
Rot. Bonds5

About methyl 2-[5-chloro-6-oxo-4-(quinolin-8-ylmethylamino)pyridazin-1-yl]benzoate

methyl 2-[5-chloro-6-oxo-4-(quinolin-8-ylmethylamino)pyridazin-1-yl]benzoate (PubChem CID 133277487) has the molecular formula C22H17ClN4O3 and a molecular weight of 420.86 g/mol. Its IUPAC name is methyl 2-[5-chloro-6-oxo-4-(quinolin-8-ylmethylamino)pyridazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[5-chloro-6-oxo-4-(quinolin-8-ylmethylamino)pyridazin-1-yl]benzoate
PubChem CID133277487
Molecular FormulaC22H17ClN4O3
Molecular Weight420.86 g/mol
Exact Mass420.10
IUPAC Namemethyl 2-[5-chloro-6-oxo-4-(quinolin-8-ylmethylamino)pyridazin-1-yl]benzoate
SMILESCOC(=O)c1ccccc1-n1ncc(NCc2cccc3cccnc23)c(Cl)c1=O
InChIInChI=1S/C22H17ClN4O3/c1-30-22(29)16-9-2-3-10-18(16)27-21(28)19(23)17(13-26-27)25-12-15-7-4-6-14-8-5-11-24-20(14)15/h2-11,13,25H,12H2,1H3
InChIKeyOVVNPZGTLASSMG-UHFFFAOYSA-N
XLogP3.83
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.86
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[5-chloro-6-oxo-4-(pyrazolo[1,5-a]pyrimidin-7-ylmethylamino)pyridazin-1-yl]benzoate
CID 133439833
methyl 2-[5-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-6-oxopyridazin-1-yl]benzoate
CID 133445021
methyl 2-[5-chloro-6-oxo-4-[(1-phenylpyrazol-4-yl)methylamino]pyridazin-1-yl]benzoate
CID 36597870
4-chloro-5-(quinolin-8-ylmethylamino)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 133277489
methyl 2-(quinolin-8-ylmethylamino)-1,3-thiazole-5-carboxylate
CID 81435793
methyl 2-[5-chloro-4-[methyl(2-methylprop-2-enyl)amino]-6-oxopyridazin-1-yl]benzoate
CID 133439078
2-ethoxy-N-(quinolin-8-ylmethyl)aniline
CID 28612848
methyl 2-[4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-chloro-6-oxopyridazin-1-yl]benzoate
CID 133338729
methyl 2-[5-chloro-4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-6-oxopyridazin-1-yl]benzoate
CID 36584336
(2-methylphenyl)methyl 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate
CID 24572321
methyl 2-[5-chloro-4-(2,3-dimethylpyrrolidin-1-yl)-6-oxopyridazin-1-yl]benzoate
CID 133357592
methyl 2-[5-chloro-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-oxopyridazin-1-yl]benzoate
CID 36519087

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-chloro-6-oxo-4-(quinolin-8-ylmethylamino)pyridazin-1-yl]benzoate?
The IUPAC name of methyl 2-[5-chloro-6-oxo-4-(quinolin-8-ylmethylamino)pyridazin-1-yl]benzoate (CID 133277487) is methyl 2-[5-chloro-6-oxo-4-(quinolin-8-ylmethylamino)pyridazin-1-yl]benzoate.
What is the SMILES notation for methyl 2-[5-chloro-6-oxo-4-(quinolin-8-ylmethylamino)pyridazin-1-yl]benzoate?
The canonical SMILES for methyl 2-[5-chloro-6-oxo-4-(quinolin-8-ylmethylamino)pyridazin-1-yl]benzoate is COC(=O)c1ccccc1-n1ncc(NCc2cccc3cccnc23)c(Cl)c1=O.
What is the InChIKey of methyl 2-[5-chloro-6-oxo-4-(quinolin-8-ylmethylamino)pyridazin-1-yl]benzoate?
The InChIKey is OVVNPZGTLASSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O3/c1-30-22(29)16-9-2-3-10-18(16)27-21(28)19(23)17(13-26-27)25-12-15-7-4-6-14-8-5-11-24-20(14)15/h2-11,13,25H,12H2,1H3.
What are the key properties of methyl 2-[5-chloro-6-oxo-4-(quinolin-8-ylmethylamino)pyridazin-1-yl]benzoate?
methyl 2-[5-chloro-6-oxo-4-(quinolin-8-ylmethylamino)pyridazin-1-yl]benzoate has a molecular weight of 420.86 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-chloro-6-oxo-4-(quinolin-8-ylmethylamino)pyridazin-1-yl]benzoate is sourced from PubChem (CID 133277487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).