[3-[3-[4-chloro-2-(methoxymethoxy)phenyl]-6H-thiopyrano[3,2-c]pyridazin-8-yl]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid

C23H27BClN3O3S — CID 168845947

IUPAC[3-[3-[4-chloro-2-(methoxymethoxy)phenyl]-6H-thiopyrano[3,2-c]pyridazin-8-yl]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid
SMILESCOCOc1cc(Cl)ccc1-c1cc2c(nn1)C(C1CC3CCC(C1)N3B(C)O)=CCS2
InChIInChI=1S/C23H27BClN3O3S/c1-24(29)28-16-4-5-17(28)10-14(9-16)18-7-8-32-22-12-20(26-27-23(18)22)19-6-3-15(25)11-21(19)31-13-30-2/h3,6-7,11-12,14,16-17,29H,4-5,8-10,13H2,1-2H3
InChIKeyBAKZBVISBPHQCT-UHFFFAOYSA-N
MW471.82 g/mol
LogP4.62
Rot. Bonds6

About [3-[3-[4-chloro-2-(methoxymethoxy)phenyl]-6H-thiopyrano[3,2-c]pyridazin-8-yl]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid

[3-[3-[4-chloro-2-(methoxymethoxy)phenyl]-6H-thiopyrano[3,2-c]pyridazin-8-yl]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid (PubChem CID 168845947) has the molecular formula C23H27BClN3O3S and a molecular weight of 471.82 g/mol. Its IUPAC name is [3-[3-[4-chloro-2-(methoxymethoxy)phenyl]-6H-thiopyrano[3,2-c]pyridazin-8-yl]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid.

Molecular Properties

Compound Name[3-[3-[4-chloro-2-(methoxymethoxy)phenyl]-6H-thiopyrano[3,2-c]pyridazin-8-yl]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid
PubChem CID168845947
Molecular FormulaC23H27BClN3O3S
Molecular Weight471.82 g/mol
Exact Mass471.16
IUPAC Name[3-[3-[4-chloro-2-(methoxymethoxy)phenyl]-6H-thiopyrano[3,2-c]pyridazin-8-yl]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid
SMILESCOCOc1cc(Cl)ccc1-c1cc2c(nn1)C(C1CC3CCC(C1)N3B(C)O)=CCS2
InChIInChI=1S/C23H27BClN3O3S/c1-24(29)28-16-4-5-17(28)10-14(9-16)18-7-8-32-22-12-20(26-27-23(18)22)19-6-3-15(25)11-21(19)31-13-30-2/h3,6-7,11-12,14,16-17,29H,4-5,8-10,13H2,1-2H3
InChIKeyBAKZBVISBPHQCT-UHFFFAOYSA-N
XLogP4.62
TPSA67.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.82
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(1R,5S)-3-[3-[2-(methoxymethoxy)-4-(1-methylpyrazol-4-yl)phenyl]-6H-pyrano[3,2-c]pyridazin-8-yl]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid
CID 174090789
7-[(5S)-3-bicyclo[3.2.1]octanyl]-3-[4-chloro-2-(methoxymethoxy)phenyl]pyrrolo[2,3-c]pyridazine
CID 170038093
[(1S,5R)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid
CID 167388998
2-bromo-5-[4-chloro-2-(methoxymethoxy)phenyl]-1,3,4-thiadiazole
CID 167369137
(1R,2S,3S,5S)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 155047295
[(2R,3S)-2-fluoro-3-[6-[4-imidazol-1-yl-2-(methoxymethoxy)phenyl]pyridazin-3-yl]oxy-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid
CID 167360740
6-[4-chloro-2-(methoxymethoxy)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,2,4-triazin-3-amine
CID 139537124
tert-butyl 3-[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]oxy-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 155047694
tert-butyl (1S,2R,3R,5R)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 154676930
tert-butyl (1S,5R)-3-[[5-[4-chloro-2-(methoxymethoxy)phenyl]-1,3,4-thiadiazol-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 175703244
N-[[5-chloro-2-(methoxymethoxy)phenyl]methyl]cyclopropanamine
CID 65365706
trans-(3S,4S)-3-[[3-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]oxy]-4-fluoro-N,N-dimethylcycloheptan-1-amine
CID 167306417

Frequently Asked Questions

What is the IUPAC name of [3-[3-[4-chloro-2-(methoxymethoxy)phenyl]-6H-thiopyrano[3,2-c]pyridazin-8-yl]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid?
The IUPAC name of [3-[3-[4-chloro-2-(methoxymethoxy)phenyl]-6H-thiopyrano[3,2-c]pyridazin-8-yl]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid (CID 168845947) is [3-[3-[4-chloro-2-(methoxymethoxy)phenyl]-6H-thiopyrano[3,2-c]pyridazin-8-yl]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid.
What is the SMILES notation for [3-[3-[4-chloro-2-(methoxymethoxy)phenyl]-6H-thiopyrano[3,2-c]pyridazin-8-yl]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid?
The canonical SMILES for [3-[3-[4-chloro-2-(methoxymethoxy)phenyl]-6H-thiopyrano[3,2-c]pyridazin-8-yl]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid is COCOc1cc(Cl)ccc1-c1cc2c(nn1)C(C1CC3CCC(C1)N3B(C)O)=CCS2.
What is the InChIKey of [3-[3-[4-chloro-2-(methoxymethoxy)phenyl]-6H-thiopyrano[3,2-c]pyridazin-8-yl]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid?
The InChIKey is BAKZBVISBPHQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BClN3O3S/c1-24(29)28-16-4-5-17(28)10-14(9-16)18-7-8-32-22-12-20(26-27-23(18)22)19-6-3-15(25)11-21(19)31-13-30-2/h3,6-7,11-12,14,16-17,29H,4-5,8-10,13H2,1-2H3.
What are the key properties of [3-[3-[4-chloro-2-(methoxymethoxy)phenyl]-6H-thiopyrano[3,2-c]pyridazin-8-yl]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid?
[3-[3-[4-chloro-2-(methoxymethoxy)phenyl]-6H-thiopyrano[3,2-c]pyridazin-8-yl]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid has a molecular weight of 471.82 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[4-chloro-2-(methoxymethoxy)phenyl]-6H-thiopyrano[3,2-c]pyridazin-8-yl]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid is sourced from PubChem (CID 168845947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).