3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid;2-(2-oxo-1-pyridinyl)acetamide;propane

C26H33N3O4 — CID 156728784

IUPAC3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid;2-(2-oxo-1-pyridinyl)acetamide;propane
SMILESCCC.Cc1cccc(C)c1-c1cncc(CCC(=O)O)c1.NC(=O)Cn1ccccc1=O
InChIInChI=1S/C16H17NO2.C7H8N2O2.C3H8/c1-11-4-3-5-12(2)16(11)14-8-13(9-17-10-14)6-7-15(18)19;8-6(10)5-9-4-2-1-3-7(9)11;1-3-2/h3-5,8-10H,6-7H2,1-2H3,(H,18,19);1-4H,5H2,(H2,8,10);3H2,1-2H3
InChIKeyFHKYACMYDYPORE-UHFFFAOYSA-N
MW451.57 g/mol
LogP4.13
Rot. Bonds6

About 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid;2-(2-oxo-1-pyridinyl)acetamide;propane

3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid;2-(2-oxo-1-pyridinyl)acetamide;propane (PubChem CID 156728784) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid;2-(2-oxo-1-pyridinyl)acetamide;propane.

Molecular Properties

Compound Name3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid;2-(2-oxo-1-pyridinyl)acetamide;propane
PubChem CID156728784
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Name3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid;2-(2-oxo-1-pyridinyl)acetamide;propane
SMILESCCC.Cc1cccc(C)c1-c1cncc(CCC(=O)O)c1.NC(=O)Cn1ccccc1=O
InChIInChI=1S/C16H17NO2.C7H8N2O2.C3H8/c1-11-4-3-5-12(2)16(11)14-8-13(9-17-10-14)6-7-15(18)19;8-6(10)5-9-4-2-1-3-7(9)11;1-3-2/h3-5,8-10H,6-7H2,1-2H3,(H,18,19);1-4H,5H2,(H2,8,10);3H2,1-2H3
InChIKeyFHKYACMYDYPORE-UHFFFAOYSA-N
XLogP4.13
TPSA115.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid;2-(2-oxo-1-pyridinyl)acetamide;propane?
The IUPAC name of 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid;2-(2-oxo-1-pyridinyl)acetamide;propane (CID 156728784) is 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid;2-(2-oxo-1-pyridinyl)acetamide;propane.
What is the SMILES notation for 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid;2-(2-oxo-1-pyridinyl)acetamide;propane?
The canonical SMILES for 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid;2-(2-oxo-1-pyridinyl)acetamide;propane is CCC.Cc1cccc(C)c1-c1cncc(CCC(=O)O)c1.NC(=O)Cn1ccccc1=O.
What is the InChIKey of 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid;2-(2-oxo-1-pyridinyl)acetamide;propane?
The InChIKey is FHKYACMYDYPORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2.C7H8N2O2.C3H8/c1-11-4-3-5-12(2)16(11)14-8-13(9-17-10-14)6-7-15(18)19;8-6(10)5-9-4-2-1-3-7(9)11;1-3-2/h3-5,8-10H,6-7H2,1-2H3,(H,18,19);1-4H,5H2,(H2,8,10);3H2,1-2H3.
What are the key properties of 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid;2-(2-oxo-1-pyridinyl)acetamide;propane?
3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid;2-(2-oxo-1-pyridinyl)acetamide;propane has a molecular weight of 451.57 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid;2-(2-oxo-1-pyridinyl)acetamide;propane is sourced from PubChem (CID 156728784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).