methyl 4-[[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]sulfonyl]benzoate

C18H18N6O4S — CID 172906730

IUPACmethyl 4-[[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]sulfonyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2C3CC2CN(c2ccc4nncn4n2)C3)cc1
InChIInChI=1S/C18H18N6O4S/c1-28-18(25)12-2-4-15(5-3-12)29(26,27)24-13-8-14(24)10-22(9-13)17-7-6-16-20-19-11-23(16)21-17/h2-7,11,13-14H,8-10H2,1H3
InChIKeyMOKOBUQCRWPMRA-UHFFFAOYSA-N
MW414.45 g/mol
LogP0.56
Rot. Bonds4

About methyl 4-[[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]sulfonyl]benzoate

methyl 4-[[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]sulfonyl]benzoate (PubChem CID 172906730) has the molecular formula C18H18N6O4S and a molecular weight of 414.45 g/mol. Its IUPAC name is methyl 4-[[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]sulfonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]sulfonyl]benzoate
PubChem CID172906730
Molecular FormulaC18H18N6O4S
Molecular Weight414.45 g/mol
Exact Mass414.11
IUPAC Namemethyl 4-[[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]sulfonyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2C3CC2CN(c2ccc4nncn4n2)C3)cc1
InChIInChI=1S/C18H18N6O4S/c1-28-18(25)12-2-4-15(5-3-12)29(26,27)24-13-8-14(24)10-22(9-13)17-7-6-16-20-19-11-23(16)21-17/h2-7,11,13-14H,8-10H2,1H3
InChIKeyMOKOBUQCRWPMRA-UHFFFAOYSA-N
XLogP0.56
TPSA110.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

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methyl 4-[[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]benzoate
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6-[6-(3,4-dimethylphenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
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6-[6-[(2-bromophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 172892634
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CID 42656095
(3S)-N-[(2-methoxyphenyl)methyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]sulfonyl]benzoate?
The IUPAC name of methyl 4-[[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]sulfonyl]benzoate (CID 172906730) is methyl 4-[[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]sulfonyl]benzoate.
What is the SMILES notation for methyl 4-[[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]sulfonyl]benzoate?
The canonical SMILES for methyl 4-[[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]sulfonyl]benzoate is COC(=O)c1ccc(S(=O)(=O)N2C3CC2CN(c2ccc4nncn4n2)C3)cc1.
What is the InChIKey of methyl 4-[[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]sulfonyl]benzoate?
The InChIKey is MOKOBUQCRWPMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O4S/c1-28-18(25)12-2-4-15(5-3-12)29(26,27)24-13-8-14(24)10-22(9-13)17-7-6-16-20-19-11-23(16)21-17/h2-7,11,13-14H,8-10H2,1H3.
What are the key properties of methyl 4-[[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]sulfonyl]benzoate?
methyl 4-[[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]sulfonyl]benzoate has a molecular weight of 414.45 g/mol, XLogP of 0.56, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]sulfonyl]benzoate is sourced from PubChem (CID 172906730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).