2-methoxyethyl (1S,2R,5R)-3-[[6-(1-ethylpyrazol-4-yl)oxy-3-pyridinyl]sulfonyl]-2-(hydroxycarbamoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C21H28N6O8S — CID 176810096

IUPAC2-methoxyethyl (1S,2R,5R)-3-[[6-(1-ethylpyrazol-4-yl)oxy-3-pyridinyl]sulfonyl]-2-(hydroxycarbamoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCCn1cc(Oc2ccc(S(=O)(=O)N3C[C@H]4CC[C@@H]([C@@H]3C(=O)NO)N4C(=O)OCCOC)cn2)cn1
InChIInChI=1S/C21H28N6O8S/c1-3-25-13-15(10-23-25)35-18-7-5-16(11-22-18)36(31,32)26-12-14-4-6-17(19(26)20(28)24-30)27(14)21(29)34-9-8-33-2/h5,7,10-11,13-14,17,19,30H,3-4,6,8-9,12H2,1-2H3,(H,24,28)/t14-,17+,19-/m1/s1
InChIKeyBVKCHRSVSGDIKN-DKSSEZFCSA-N
MW524.56 g/mol
LogP0.58
Rot. Bonds9

About 2-methoxyethyl (1S,2R,5R)-3-[[6-(1-ethylpyrazol-4-yl)oxy-3-pyridinyl]sulfonyl]-2-(hydroxycarbamoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

2-methoxyethyl (1S,2R,5R)-3-[[6-(1-ethylpyrazol-4-yl)oxy-3-pyridinyl]sulfonyl]-2-(hydroxycarbamoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 176810096) has the molecular formula C21H28N6O8S and a molecular weight of 524.56 g/mol. Its IUPAC name is 2-methoxyethyl (1S,2R,5R)-3-[[6-(1-ethylpyrazol-4-yl)oxy-3-pyridinyl]sulfonyl]-2-(hydroxycarbamoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (1S,2R,5R)-3-[[6-(1-ethylpyrazol-4-yl)oxy-3-pyridinyl]sulfonyl]-2-(hydroxycarbamoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID176810096
Molecular FormulaC21H28N6O8S
Molecular Weight524.56 g/mol
Exact Mass524.17
IUPAC Name2-methoxyethyl (1S,2R,5R)-3-[[6-(1-ethylpyrazol-4-yl)oxy-3-pyridinyl]sulfonyl]-2-(hydroxycarbamoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCCn1cc(Oc2ccc(S(=O)(=O)N3C[C@H]4CC[C@@H]([C@@H]3C(=O)NO)N4C(=O)OCCOC)cn2)cn1
InChIInChI=1S/C21H28N6O8S/c1-3-25-13-15(10-23-25)35-18-7-5-16(11-22-18)36(31,32)26-12-14-4-6-17(19(26)20(28)24-30)27(14)21(29)34-9-8-33-2/h5,7,10-11,13-14,17,19,30H,3-4,6,8-9,12H2,1-2H3,(H,24,28)/t14-,17+,19-/m1/s1
InChIKeyBVKCHRSVSGDIKN-DKSSEZFCSA-N
XLogP0.58
TPSA165.42 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.56
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', '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 2-methoxyethyl (1S,2R,5R)-3-[[6-(1-ethylpyrazol-4-yl)oxy-3-pyridinyl]sulfonyl]-2-(hydroxycarbamoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of 2-methoxyethyl (1S,2R,5R)-3-[[6-(1-ethylpyrazol-4-yl)oxy-3-pyridinyl]sulfonyl]-2-(hydroxycarbamoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 176810096) is 2-methoxyethyl (1S,2R,5R)-3-[[6-(1-ethylpyrazol-4-yl)oxy-3-pyridinyl]sulfonyl]-2-(hydroxycarbamoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for 2-methoxyethyl (1S,2R,5R)-3-[[6-(1-ethylpyrazol-4-yl)oxy-3-pyridinyl]sulfonyl]-2-(hydroxycarbamoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for 2-methoxyethyl (1S,2R,5R)-3-[[6-(1-ethylpyrazol-4-yl)oxy-3-pyridinyl]sulfonyl]-2-(hydroxycarbamoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CCn1cc(Oc2ccc(S(=O)(=O)N3C[C@H]4CC[C@@H]([C@@H]3C(=O)NO)N4C(=O)OCCOC)cn2)cn1.
What is the InChIKey of 2-methoxyethyl (1S,2R,5R)-3-[[6-(1-ethylpyrazol-4-yl)oxy-3-pyridinyl]sulfonyl]-2-(hydroxycarbamoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is BVKCHRSVSGDIKN-DKSSEZFCSA-N. The full InChI is InChI=1S/C21H28N6O8S/c1-3-25-13-15(10-23-25)35-18-7-5-16(11-22-18)36(31,32)26-12-14-4-6-17(19(26)20(28)24-30)27(14)21(29)34-9-8-33-2/h5,7,10-11,13-14,17,19,30H,3-4,6,8-9,12H2,1-2H3,(H,24,28)/t14-,17+,19-/m1/s1.
What are the key properties of 2-methoxyethyl (1S,2R,5R)-3-[[6-(1-ethylpyrazol-4-yl)oxy-3-pyridinyl]sulfonyl]-2-(hydroxycarbamoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
2-methoxyethyl (1S,2R,5R)-3-[[6-(1-ethylpyrazol-4-yl)oxy-3-pyridinyl]sulfonyl]-2-(hydroxycarbamoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 524.56 g/mol, XLogP of 0.58, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (1S,2R,5R)-3-[[6-(1-ethylpyrazol-4-yl)oxy-3-pyridinyl]sulfonyl]-2-(hydroxycarbamoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 176810096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).