3-[4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-2-pyridinyl]benzoic acid

C23H28N2O3 — CID 110120329

IUPAC3-[4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-2-pyridinyl]benzoic acid
SMILESCC(C)(C)C(=O)N1CCC(Cc2ccnc(-c3cccc(C(=O)O)c3)c2)CC1
InChIInChI=1S/C23H28N2O3/c1-23(2,3)22(28)25-11-8-16(9-12-25)13-17-7-10-24-20(14-17)18-5-4-6-19(15-18)21(26)27/h4-7,10,14-16H,8-9,11-13H2,1-3H3,(H,26,27)
InChIKeyDHJHQCQUKOXVJZ-UHFFFAOYSA-N
MW380.49 g/mol
LogP4.27
Rot. Bonds4

About 3-[4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-2-pyridinyl]benzoic acid

3-[4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-2-pyridinyl]benzoic acid (PubChem CID 110120329) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 3-[4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-2-pyridinyl]benzoic acid
PubChem CID110120329
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name3-[4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-2-pyridinyl]benzoic acid
SMILESCC(C)(C)C(=O)N1CCC(Cc2ccnc(-c3cccc(C(=O)O)c3)c2)CC1
InChIInChI=1S/C23H28N2O3/c1-23(2,3)22(28)25-11-8-16(9-12-25)13-17-7-10-24-20(14-17)18-5-4-6-19(15-18)21(26)27/h4-7,10,14-16H,8-9,11-13H2,1-3H3,(H,26,27)
InChIKeyDHJHQCQUKOXVJZ-UHFFFAOYSA-N
XLogP4.27
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-2-pyridinyl]benzoic acid?
The IUPAC name of 3-[4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-2-pyridinyl]benzoic acid (CID 110120329) is 3-[4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 3-[4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 3-[4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-2-pyridinyl]benzoic acid is CC(C)(C)C(=O)N1CCC(Cc2ccnc(-c3cccc(C(=O)O)c3)c2)CC1.
What is the InChIKey of 3-[4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-2-pyridinyl]benzoic acid?
The InChIKey is DHJHQCQUKOXVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-23(2,3)22(28)25-11-8-16(9-12-25)13-17-7-10-24-20(14-17)18-5-4-6-19(15-18)21(26)27/h4-7,10,14-16H,8-9,11-13H2,1-3H3,(H,26,27).
What are the key properties of 3-[4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-2-pyridinyl]benzoic acid?
3-[4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-2-pyridinyl]benzoic acid has a molecular weight of 380.49 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 110120329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).