5-[4-(2,2-dimethylpropanoyl)-2,2-dimethylpiperazine-1-carbonyl]pyridine-3-carboxylic acid

C18H25N3O4 — CID 166299675

IUPAC5-[4-(2,2-dimethylpropanoyl)-2,2-dimethylpiperazine-1-carbonyl]pyridine-3-carboxylic acid
SMILESCC(C)(C)C(=O)N1CCN(C(=O)c2cncc(C(=O)O)c2)C(C)(C)C1
InChIInChI=1S/C18H25N3O4/c1-17(2,3)16(25)20-6-7-21(18(4,5)11-20)14(22)12-8-13(15(23)24)10-19-9-12/h8-10H,6-7,11H2,1-5H3,(H,23,24)
InChIKeyLGSAJGZCYMJGGX-UHFFFAOYSA-N
MW347.42 g/mol
LogP1.89
Rot. Bonds2

About 5-[4-(2,2-dimethylpropanoyl)-2,2-dimethylpiperazine-1-carbonyl]pyridine-3-carboxylic acid

5-[4-(2,2-dimethylpropanoyl)-2,2-dimethylpiperazine-1-carbonyl]pyridine-3-carboxylic acid (PubChem CID 166299675) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is 5-[4-(2,2-dimethylpropanoyl)-2,2-dimethylpiperazine-1-carbonyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-(2,2-dimethylpropanoyl)-2,2-dimethylpiperazine-1-carbonyl]pyridine-3-carboxylic acid
PubChem CID166299675
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name5-[4-(2,2-dimethylpropanoyl)-2,2-dimethylpiperazine-1-carbonyl]pyridine-3-carboxylic acid
SMILESCC(C)(C)C(=O)N1CCN(C(=O)c2cncc(C(=O)O)c2)C(C)(C)C1
InChIInChI=1S/C18H25N3O4/c1-17(2,3)16(25)20-6-7-21(18(4,5)11-20)14(22)12-8-13(15(23)24)10-19-9-12/h8-10H,6-7,11H2,1-5H3,(H,23,24)
InChIKeyLGSAJGZCYMJGGX-UHFFFAOYSA-N
XLogP1.89
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,2-dimethylpropanoyl)-2,2-dimethylpiperazine-1-carbonyl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[4-(2,2-dimethylpropanoyl)-2,2-dimethylpiperazine-1-carbonyl]pyridine-3-carboxylic acid (CID 166299675) is 5-[4-(2,2-dimethylpropanoyl)-2,2-dimethylpiperazine-1-carbonyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[4-(2,2-dimethylpropanoyl)-2,2-dimethylpiperazine-1-carbonyl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[4-(2,2-dimethylpropanoyl)-2,2-dimethylpiperazine-1-carbonyl]pyridine-3-carboxylic acid is CC(C)(C)C(=O)N1CCN(C(=O)c2cncc(C(=O)O)c2)C(C)(C)C1.
What is the InChIKey of 5-[4-(2,2-dimethylpropanoyl)-2,2-dimethylpiperazine-1-carbonyl]pyridine-3-carboxylic acid?
The InChIKey is LGSAJGZCYMJGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-17(2,3)16(25)20-6-7-21(18(4,5)11-20)14(22)12-8-13(15(23)24)10-19-9-12/h8-10H,6-7,11H2,1-5H3,(H,23,24).
What are the key properties of 5-[4-(2,2-dimethylpropanoyl)-2,2-dimethylpiperazine-1-carbonyl]pyridine-3-carboxylic acid?
5-[4-(2,2-dimethylpropanoyl)-2,2-dimethylpiperazine-1-carbonyl]pyridine-3-carboxylic acid has a molecular weight of 347.42 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,2-dimethylpropanoyl)-2,2-dimethylpiperazine-1-carbonyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 166299675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).