4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-N'-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]bicyclo[2.2.2]octane-1-carbohydrazide

C27H36N6O5S — CID 140923960

IUPAC4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-N'-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]bicyclo[2.2.2]octane-1-carbohydrazide
SMILESCc1ccc(S(=O)(=O)n2ccc3nc(NNC(=O)C45CCC(NC(O)OC(C)(C)C)(CC4)CC5)cnc32)cc1
InChIInChI=1S/C27H36N6O5S/c1-18-5-7-19(8-6-18)39(36,37)33-16-9-20-22(33)28-17-21(29-20)31-32-23(34)26-10-13-27(14-11-26,15-12-26)30-24(35)38-25(2,3)4/h5-9,16-17,24,30,35H,10-15H2,1-4H3,(H,29,31)(H,32,34)
InChIKeyDRHPGIOUZVKXJG-UHFFFAOYSA-N
MW556.69 g/mol
LogP3.19
Rot. Bonds8

About 4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-N'-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]bicyclo[2.2.2]octane-1-carbohydrazide

4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-N'-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]bicyclo[2.2.2]octane-1-carbohydrazide (PubChem CID 140923960) has the molecular formula C27H36N6O5S and a molecular weight of 556.69 g/mol. Its IUPAC name is 4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-N'-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]bicyclo[2.2.2]octane-1-carbohydrazide.

Molecular Properties

Compound Name4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-N'-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]bicyclo[2.2.2]octane-1-carbohydrazide
PubChem CID140923960
Molecular FormulaC27H36N6O5S
Molecular Weight556.69 g/mol
Exact Mass556.25
IUPAC Name4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-N'-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]bicyclo[2.2.2]octane-1-carbohydrazide
SMILESCc1ccc(S(=O)(=O)n2ccc3nc(NNC(=O)C45CCC(NC(O)OC(C)(C)C)(CC4)CC5)cnc32)cc1
InChIInChI=1S/C27H36N6O5S/c1-18-5-7-19(8-6-18)39(36,37)33-16-9-20-22(33)28-17-21(29-20)31-32-23(34)26-10-13-27(14-11-26,15-12-26)30-24(35)38-25(2,3)4/h5-9,16-17,24,30,35H,10-15H2,1-4H3,(H,29,31)(H,32,34)
InChIKeyDRHPGIOUZVKXJG-UHFFFAOYSA-N
XLogP3.19
TPSA147.47 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.69
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-N'-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]bicyclo[2.2.2]octane-1-carbohydrazide?
The IUPAC name of 4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-N'-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]bicyclo[2.2.2]octane-1-carbohydrazide (CID 140923960) is 4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-N'-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]bicyclo[2.2.2]octane-1-carbohydrazide.
What is the SMILES notation for 4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-N'-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]bicyclo[2.2.2]octane-1-carbohydrazide?
The canonical SMILES for 4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-N'-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]bicyclo[2.2.2]octane-1-carbohydrazide is Cc1ccc(S(=O)(=O)n2ccc3nc(NNC(=O)C45CCC(NC(O)OC(C)(C)C)(CC4)CC5)cnc32)cc1.
What is the InChIKey of 4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-N'-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]bicyclo[2.2.2]octane-1-carbohydrazide?
The InChIKey is DRHPGIOUZVKXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O5S/c1-18-5-7-19(8-6-18)39(36,37)33-16-9-20-22(33)28-17-21(29-20)31-32-23(34)26-10-13-27(14-11-26,15-12-26)30-24(35)38-25(2,3)4/h5-9,16-17,24,30,35H,10-15H2,1-4H3,(H,29,31)(H,32,34).
What are the key properties of 4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-N'-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]bicyclo[2.2.2]octane-1-carbohydrazide?
4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-N'-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]bicyclo[2.2.2]octane-1-carbohydrazide has a molecular weight of 556.69 g/mol, XLogP of 3.19, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-N'-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]bicyclo[2.2.2]octane-1-carbohydrazide is sourced from PubChem (CID 140923960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).