methyl 2-[4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-chloro-6-oxopyridazin-1-yl]benzoate

C20H22ClN3O3 — CID 133338729

IUPACmethyl 2-[4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-chloro-6-oxopyridazin-1-yl]benzoate
SMILESCOC(=O)c1ccccc1-n1ncc(N2CC3CCCCC3C2)c(Cl)c1=O
InChIInChI=1S/C20H22ClN3O3/c1-27-20(26)15-8-4-5-9-16(15)24-19(25)18(21)17(10-22-24)23-11-13-6-2-3-7-14(13)12-23/h4-5,8-10,13-14H,2-3,6-7,11-12H2,1H3
InChIKeyJMRYGOWCEKAGDV-UHFFFAOYSA-N
MW387.87 g/mol
LogP3.30
Rot. Bonds3

About methyl 2-[4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-chloro-6-oxopyridazin-1-yl]benzoate

methyl 2-[4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-chloro-6-oxopyridazin-1-yl]benzoate (PubChem CID 133338729) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is methyl 2-[4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-chloro-6-oxopyridazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-chloro-6-oxopyridazin-1-yl]benzoate
PubChem CID133338729
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Namemethyl 2-[4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-chloro-6-oxopyridazin-1-yl]benzoate
SMILESCOC(=O)c1ccccc1-n1ncc(N2CC3CCCCC3C2)c(Cl)c1=O
InChIInChI=1S/C20H22ClN3O3/c1-27-20(26)15-8-4-5-9-16(15)24-19(25)18(21)17(10-22-24)23-11-13-6-2-3-7-14(13)12-23/h4-5,8-10,13-14H,2-3,6-7,11-12H2,1H3
InChIKeyJMRYGOWCEKAGDV-UHFFFAOYSA-N
XLogP3.30
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-chloro-6-oxopyridazin-1-yl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-5-chloro-6-oxopyridazin-1-yl]benzoate
CID 36584453
methyl 2-[5-chloro-4-(2,3-dimethylpyrrolidin-1-yl)-6-oxopyridazin-1-yl]benzoate
CID 133357592
methyl 2-[5-chloro-4-[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-6-oxopyridazin-1-yl]benzoate
CID 55601758
methyl 2-[5-chloro-4-[(2S,5S)-2-ethyl-5-methylpyrrolidin-1-yl]-6-oxopyridazin-1-yl]benzoate
CID 97332765
methyl 2-[5-chloro-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-oxopyridazin-1-yl]benzoate
CID 36519087
methyl 2-[5-chloro-4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-6-oxopyridazin-1-yl]benzoate
CID 36584336
methyl 2-[5-chloro-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-6-oxopyridazin-1-yl]benzoate
CID 36529561
methyl 2-[5-chloro-4-[methyl(2-methylprop-2-enyl)amino]-6-oxopyridazin-1-yl]benzoate
CID 133439078
methyl 2-[5-chloro-6-oxo-4-[(1-phenylpyrazol-4-yl)methylamino]pyridazin-1-yl]benzoate
CID 36597870
methyl 2-[5-chloro-6-oxo-4-(quinolin-8-ylmethylamino)pyridazin-1-yl]benzoate
CID 133277487
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-chloro-6-oxopyridazin-1-yl]benzoate?
The IUPAC name of methyl 2-[4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-chloro-6-oxopyridazin-1-yl]benzoate (CID 133338729) is methyl 2-[4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-chloro-6-oxopyridazin-1-yl]benzoate.
What is the SMILES notation for methyl 2-[4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-chloro-6-oxopyridazin-1-yl]benzoate?
The canonical SMILES for methyl 2-[4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-chloro-6-oxopyridazin-1-yl]benzoate is COC(=O)c1ccccc1-n1ncc(N2CC3CCCCC3C2)c(Cl)c1=O.
What is the InChIKey of methyl 2-[4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-chloro-6-oxopyridazin-1-yl]benzoate?
The InChIKey is JMRYGOWCEKAGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c1-27-20(26)15-8-4-5-9-16(15)24-19(25)18(21)17(10-22-24)23-11-13-6-2-3-7-14(13)12-23/h4-5,8-10,13-14H,2-3,6-7,11-12H2,1H3.
What are the key properties of methyl 2-[4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-chloro-6-oxopyridazin-1-yl]benzoate?
methyl 2-[4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-chloro-6-oxopyridazin-1-yl]benzoate has a molecular weight of 387.87 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-chloro-6-oxopyridazin-1-yl]benzoate is sourced from PubChem (CID 133338729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).