[3-[4-[2-(2-aminoethoxy)acetyl]triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate;6-methyl-3-[4-(2-propoxyacetyl)triazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-7-one

C26H35N11O10S — CID 159557345

IUPAC[3-[4-[2-(2-aminoethoxy)acetyl]triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate;6-methyl-3-[4-(2-propoxyacetyl)triazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
SMILESCCCOCC(=O)c1cn(C2=CC3CN(C2)C(=O)N3C)nn1.NCCOCC(=O)c1cn(C2=CC3CN(C2)C(=O)N3OS(=O)(=O)O)nn1
InChIInChI=1S/C14H19N5O3.C12H16N6O7S/c1-3-4-22-9-13(20)12-8-19(16-15-12)11-5-10-6-18(7-11)14(21)17(10)2;13-1-2-24-7-11(19)10-6-17(15-14-10)8-3-9-5-16(4-8)12(20)18(9)25-26(21,22)23/h5,8,10H,3-4,6-7,9H2,1-2H3;3,6,9H,1-2,4-5,7,13H2,(H,21,22,23)
InChIKeyMGDVNHACXWVHCK-UHFFFAOYSA-N
MW693.70 g/mol
LogP-1.39
Rot. Bonds14

About [3-[4-[2-(2-aminoethoxy)acetyl]triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate;6-methyl-3-[4-(2-propoxyacetyl)triazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-7-one

[3-[4-[2-(2-aminoethoxy)acetyl]triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate;6-methyl-3-[4-(2-propoxyacetyl)triazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-7-one (PubChem CID 159557345) has the molecular formula C26H35N11O10S and a molecular weight of 693.70 g/mol. Its IUPAC name is [3-[4-[2-(2-aminoethoxy)acetyl]triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate;6-methyl-3-[4-(2-propoxyacetyl)triazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-7-one.

Molecular Properties

Compound Name[3-[4-[2-(2-aminoethoxy)acetyl]triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate;6-methyl-3-[4-(2-propoxyacetyl)triazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
PubChem CID159557345
Molecular FormulaC26H35N11O10S
Molecular Weight693.70 g/mol
Exact Mass693.23
IUPAC Name[3-[4-[2-(2-aminoethoxy)acetyl]triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate;6-methyl-3-[4-(2-propoxyacetyl)triazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
SMILESCCCOCC(=O)c1cn(C2=CC3CN(C2)C(=O)N3C)nn1.NCCOCC(=O)c1cn(C2=CC3CN(C2)C(=O)N3OS(=O)(=O)O)nn1
InChIInChI=1S/C14H19N5O3.C12H16N6O7S/c1-3-4-22-9-13(20)12-8-19(16-15-12)11-5-10-6-18(7-11)14(21)17(10)2;13-1-2-24-7-11(19)10-6-17(15-14-10)8-3-9-5-16(4-8)12(20)18(9)25-26(21,22)23/h5,8,10H,3-4,6-7,9H2,1-2H3;3,6,9H,1-2,4-5,7,13H2,(H,21,22,23)
InChIKeyMGDVNHACXWVHCK-UHFFFAOYSA-N
XLogP-1.39
TPSA250.74 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.70
LogP ≤ 5-1.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [3-[4-[2-(2-aminoethoxy)acetyl]triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate;6-methyl-3-[4-(2-propoxyacetyl)triazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-7-one with MolForge

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Related Compounds

[3-[4-[2-(2-Aminoethoxy)acetyl]triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate
CID 159557347

Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-(2-aminoethoxy)acetyl]triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate;6-methyl-3-[4-(2-propoxyacetyl)triazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
The IUPAC name of [3-[4-[2-(2-aminoethoxy)acetyl]triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate;6-methyl-3-[4-(2-propoxyacetyl)triazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-7-one (CID 159557345) is [3-[4-[2-(2-aminoethoxy)acetyl]triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate;6-methyl-3-[4-(2-propoxyacetyl)triazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-7-one.
What is the SMILES notation for [3-[4-[2-(2-aminoethoxy)acetyl]triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate;6-methyl-3-[4-(2-propoxyacetyl)triazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
The canonical SMILES for [3-[4-[2-(2-aminoethoxy)acetyl]triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate;6-methyl-3-[4-(2-propoxyacetyl)triazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-7-one is CCCOCC(=O)c1cn(C2=CC3CN(C2)C(=O)N3C)nn1.NCCOCC(=O)c1cn(C2=CC3CN(C2)C(=O)N3OS(=O)(=O)O)nn1.
What is the InChIKey of [3-[4-[2-(2-aminoethoxy)acetyl]triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate;6-methyl-3-[4-(2-propoxyacetyl)triazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
The InChIKey is MGDVNHACXWVHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O3.C12H16N6O7S/c1-3-4-22-9-13(20)12-8-19(16-15-12)11-5-10-6-18(7-11)14(21)17(10)2;13-1-2-24-7-11(19)10-6-17(15-14-10)8-3-9-5-16(4-8)12(20)18(9)25-26(21,22)23/h5,8,10H,3-4,6-7,9H2,1-2H3;3,6,9H,1-2,4-5,7,13H2,(H,21,22,23).
What are the key properties of [3-[4-[2-(2-aminoethoxy)acetyl]triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate;6-methyl-3-[4-(2-propoxyacetyl)triazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
[3-[4-[2-(2-aminoethoxy)acetyl]triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate;6-methyl-3-[4-(2-propoxyacetyl)triazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-7-one has a molecular weight of 693.70 g/mol, XLogP of -1.39, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[2-(2-aminoethoxy)acetyl]triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate;6-methyl-3-[4-(2-propoxyacetyl)triazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-7-one is sourced from PubChem (CID 159557345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).