[1-[[6-methoxycarbonyl-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]-6-oxopyridazin-4-yl]boronic acid

C18H19BN4O6 — CID 175246837

IUPAC[1-[[6-methoxycarbonyl-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]-6-oxopyridazin-4-yl]boronic acid
SMILESCOC(=O)c1ccc2nc(Cn3ncc(B(O)O)cc3=O)n(CC3CCO3)c2c1
InChIInChI=1S/C18H19BN4O6/c1-28-18(25)11-2-3-14-15(6-11)22(9-13-4-5-29-13)16(21-14)10-23-17(24)7-12(8-20-23)19(26)27/h2-3,6-8,13,26-27H,4-5,9-10H2,1H3
InChIKeyYHGJVGGPMRURGG-UHFFFAOYSA-N
MW398.18 g/mol
LogP-1.10
Rot. Bonds6

About [1-[[6-methoxycarbonyl-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]-6-oxopyridazin-4-yl]boronic acid

[1-[[6-methoxycarbonyl-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]-6-oxopyridazin-4-yl]boronic acid (PubChem CID 175246837) has the molecular formula C18H19BN4O6 and a molecular weight of 398.18 g/mol. Its IUPAC name is [1-[[6-methoxycarbonyl-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]-6-oxopyridazin-4-yl]boronic acid.

Molecular Properties

Compound Name[1-[[6-methoxycarbonyl-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]-6-oxopyridazin-4-yl]boronic acid
PubChem CID175246837
Molecular FormulaC18H19BN4O6
Molecular Weight398.18 g/mol
Exact Mass398.14
IUPAC Name[1-[[6-methoxycarbonyl-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]-6-oxopyridazin-4-yl]boronic acid
SMILESCOC(=O)c1ccc2nc(Cn3ncc(B(O)O)cc3=O)n(CC3CCO3)c2c1
InChIInChI=1S/C18H19BN4O6/c1-28-18(25)11-2-3-14-15(6-11)22(9-13-4-5-29-13)16(21-14)10-23-17(24)7-12(8-20-23)19(26)27/h2-3,6-8,13,26-27H,4-5,9-10H2,1H3
InChIKeyYHGJVGGPMRURGG-UHFFFAOYSA-N
XLogP-1.10
TPSA128.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.18
LogP ≤ 5-1.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylate
CID 164601697
methyl 3-(oxetan-2-ylmethyl)-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylate
CID 175485964
methyl 3-(oxetan-2-ylmethyl)-2-(piperidin-4-ylmethyl)benzimidazole-5-carboxylate
CID 175442566
methyl 2-[[4-(6-methoxy-2-pyridinyl)piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 167016319
methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[(3S)-pyrrolidin-3-yl]methyl]benzimidazole-5-carboxylate
CID 166114178
tert-butyl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 155090497
methyl 2-(chloromethyl)-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate
CID 175589218
methyl 2-[[4-(6-bromo-2-pyridinyl)piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 162737734
methyl 2-[[(3S)-3-(3-ethylphenyl)pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 2-[[(3S)-3-[3-(hydroxymethyl)phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 167686102
methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[6-oxo-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyridin-1-yl]methyl]benzimidazole-5-carboxylate
CID 171785679
methyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 162737939
methyl 2-[[4-(5-methyl-3-phenylmethoxypyrazol-1-yl)piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 175442555

Frequently Asked Questions

What is the IUPAC name of [1-[[6-methoxycarbonyl-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]-6-oxopyridazin-4-yl]boronic acid?
The IUPAC name of [1-[[6-methoxycarbonyl-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]-6-oxopyridazin-4-yl]boronic acid (CID 175246837) is [1-[[6-methoxycarbonyl-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]-6-oxopyridazin-4-yl]boronic acid.
What is the SMILES notation for [1-[[6-methoxycarbonyl-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]-6-oxopyridazin-4-yl]boronic acid?
The canonical SMILES for [1-[[6-methoxycarbonyl-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]-6-oxopyridazin-4-yl]boronic acid is COC(=O)c1ccc2nc(Cn3ncc(B(O)O)cc3=O)n(CC3CCO3)c2c1.
What is the InChIKey of [1-[[6-methoxycarbonyl-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]-6-oxopyridazin-4-yl]boronic acid?
The InChIKey is YHGJVGGPMRURGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BN4O6/c1-28-18(25)11-2-3-14-15(6-11)22(9-13-4-5-29-13)16(21-14)10-23-17(24)7-12(8-20-23)19(26)27/h2-3,6-8,13,26-27H,4-5,9-10H2,1H3.
What are the key properties of [1-[[6-methoxycarbonyl-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]-6-oxopyridazin-4-yl]boronic acid?
[1-[[6-methoxycarbonyl-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]-6-oxopyridazin-4-yl]boronic acid has a molecular weight of 398.18 g/mol, XLogP of -1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[6-methoxycarbonyl-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]-6-oxopyridazin-4-yl]boronic acid is sourced from PubChem (CID 175246837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).