[1-[[2-[3-(6-carbamoyl-5-methyl-2-pyridinyl)azetidin-1-yl]-1,3-benzoxazol-6-yl]oxy]-2-methylpropan-2-yl]oxy-hydroxy-oxophosphanium;1,4-dimethylpyrazole;ethane

C28H38N6O6P+ — CID 171524727

IUPAC[1-[[2-[3-(6-carbamoyl-5-methyl-2-pyridinyl)azetidin-1-yl]-1,3-benzoxazol-6-yl]oxy]-2-methylpropan-2-yl]oxy-hydroxy-oxophosphanium;1,4-dimethylpyrazole;ethane
SMILESCC.Cc1ccc(C2CN(c3nc4ccc(OCC(C)(C)O[P+](=O)O)cc4o3)C2)nc1C(N)=O.Cc1cnn(C)c1
InChIInChI=1S/C21H23N4O6P.C5H8N2.C2H6/c1-12-4-6-15(23-18(12)19(22)26)13-9-25(10-13)20-24-16-7-5-14(8-17(16)30-20)29-11-21(2,3)31-32(27)28;1-5-3-6-7(2)4-5;1-2/h4-8,13H,9-11H2,1-3H3,(H2-,22,26,27,28);3-4H,1-2H3;1-2H3/p+1
InChIKeyPIJSNJAUESVDHK-UHFFFAOYSA-O
MW585.62 g/mol
LogP4.81
Rot. Bonds8

About [1-[[2-[3-(6-carbamoyl-5-methyl-2-pyridinyl)azetidin-1-yl]-1,3-benzoxazol-6-yl]oxy]-2-methylpropan-2-yl]oxy-hydroxy-oxophosphanium;1,4-dimethylpyrazole;ethane

[1-[[2-[3-(6-carbamoyl-5-methyl-2-pyridinyl)azetidin-1-yl]-1,3-benzoxazol-6-yl]oxy]-2-methylpropan-2-yl]oxy-hydroxy-oxophosphanium;1,4-dimethylpyrazole;ethane (PubChem CID 171524727) has the molecular formula C28H38N6O6P+ and a molecular weight of 585.62 g/mol. Its IUPAC name is [1-[[2-[3-(6-carbamoyl-5-methyl-2-pyridinyl)azetidin-1-yl]-1,3-benzoxazol-6-yl]oxy]-2-methylpropan-2-yl]oxy-hydroxy-oxophosphanium;1,4-dimethylpyrazole;ethane.

Molecular Properties

Compound Name[1-[[2-[3-(6-carbamoyl-5-methyl-2-pyridinyl)azetidin-1-yl]-1,3-benzoxazol-6-yl]oxy]-2-methylpropan-2-yl]oxy-hydroxy-oxophosphanium;1,4-dimethylpyrazole;ethane
PubChem CID171524727
Molecular FormulaC28H38N6O6P+
Molecular Weight585.62 g/mol
Exact Mass585.26
IUPAC Name[1-[[2-[3-(6-carbamoyl-5-methyl-2-pyridinyl)azetidin-1-yl]-1,3-benzoxazol-6-yl]oxy]-2-methylpropan-2-yl]oxy-hydroxy-oxophosphanium;1,4-dimethylpyrazole;ethane
SMILESCC.Cc1ccc(C2CN(c3nc4ccc(OCC(C)(C)O[P+](=O)O)cc4o3)C2)nc1C(N)=O.Cc1cnn(C)c1
InChIInChI=1S/C21H23N4O6P.C5H8N2.C2H6/c1-12-4-6-15(23-18(12)19(22)26)13-9-25(10-13)20-24-16-7-5-14(8-17(16)30-20)29-11-21(2,3)31-32(27)28;1-5-3-6-7(2)4-5;1-2/h4-8,13H,9-11H2,1-3H3,(H2-,22,26,27,28);3-4H,1-2H3;1-2H3/p+1
InChIKeyPIJSNJAUESVDHK-UHFFFAOYSA-O
XLogP4.81
TPSA158.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.62
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[[2-[3-(6-carbamoyl-5-methyl-2-pyridinyl)azetidin-1-yl]-1,3-benzoxazol-6-yl]oxy]-2-methylpropan-2-yl]oxy-hydroxy-oxophosphanium;1,4-dimethylpyrazole;ethane?
The IUPAC name of [1-[[2-[3-(6-carbamoyl-5-methyl-2-pyridinyl)azetidin-1-yl]-1,3-benzoxazol-6-yl]oxy]-2-methylpropan-2-yl]oxy-hydroxy-oxophosphanium;1,4-dimethylpyrazole;ethane (CID 171524727) is [1-[[2-[3-(6-carbamoyl-5-methyl-2-pyridinyl)azetidin-1-yl]-1,3-benzoxazol-6-yl]oxy]-2-methylpropan-2-yl]oxy-hydroxy-oxophosphanium;1,4-dimethylpyrazole;ethane.
What is the SMILES notation for [1-[[2-[3-(6-carbamoyl-5-methyl-2-pyridinyl)azetidin-1-yl]-1,3-benzoxazol-6-yl]oxy]-2-methylpropan-2-yl]oxy-hydroxy-oxophosphanium;1,4-dimethylpyrazole;ethane?
The canonical SMILES for [1-[[2-[3-(6-carbamoyl-5-methyl-2-pyridinyl)azetidin-1-yl]-1,3-benzoxazol-6-yl]oxy]-2-methylpropan-2-yl]oxy-hydroxy-oxophosphanium;1,4-dimethylpyrazole;ethane is CC.Cc1ccc(C2CN(c3nc4ccc(OCC(C)(C)O[P+](=O)O)cc4o3)C2)nc1C(N)=O.Cc1cnn(C)c1.
What is the InChIKey of [1-[[2-[3-(6-carbamoyl-5-methyl-2-pyridinyl)azetidin-1-yl]-1,3-benzoxazol-6-yl]oxy]-2-methylpropan-2-yl]oxy-hydroxy-oxophosphanium;1,4-dimethylpyrazole;ethane?
The InChIKey is PIJSNJAUESVDHK-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23N4O6P.C5H8N2.C2H6/c1-12-4-6-15(23-18(12)19(22)26)13-9-25(10-13)20-24-16-7-5-14(8-17(16)30-20)29-11-21(2,3)31-32(27)28;1-5-3-6-7(2)4-5;1-2/h4-8,13H,9-11H2,1-3H3,(H2-,22,26,27,28);3-4H,1-2H3;1-2H3/p+1.
What are the key properties of [1-[[2-[3-(6-carbamoyl-5-methyl-2-pyridinyl)azetidin-1-yl]-1,3-benzoxazol-6-yl]oxy]-2-methylpropan-2-yl]oxy-hydroxy-oxophosphanium;1,4-dimethylpyrazole;ethane?
[1-[[2-[3-(6-carbamoyl-5-methyl-2-pyridinyl)azetidin-1-yl]-1,3-benzoxazol-6-yl]oxy]-2-methylpropan-2-yl]oxy-hydroxy-oxophosphanium;1,4-dimethylpyrazole;ethane has a molecular weight of 585.62 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-[3-(6-carbamoyl-5-methyl-2-pyridinyl)azetidin-1-yl]-1,3-benzoxazol-6-yl]oxy]-2-methylpropan-2-yl]oxy-hydroxy-oxophosphanium;1,4-dimethylpyrazole;ethane is sourced from PubChem (CID 171524727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).