3-[(3S)-1-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]piperidin-3-yl]benzoic acid

C20H24N2O3 — CID 97187032

IUPAC3-[(3S)-1-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]piperidin-3-yl]benzoic acid
SMILESCc1c[nH]c(CN2CCC[C@@H](c3cccc(C(=O)O)c3)C2)c(C)c1=O
InChIInChI=1S/C20H24N2O3/c1-13-10-21-18(14(2)19(13)23)12-22-8-4-7-17(11-22)15-5-3-6-16(9-15)20(24)25/h3,5-6,9-10,17H,4,7-8,11-12H2,1-2H3,(H,21,23)(H,24,25)/t17-/m1/s1
InChIKeyVOOSHRJCZROWPH-QGZVFWFLSA-N
MW340.42 g/mol
LogP3.07
Rot. Bonds4

About 3-[(3S)-1-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]piperidin-3-yl]benzoic acid

3-[(3S)-1-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]piperidin-3-yl]benzoic acid (PubChem CID 97187032) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is 3-[(3S)-1-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[(3S)-1-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]piperidin-3-yl]benzoic acid
PubChem CID97187032
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name3-[(3S)-1-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]piperidin-3-yl]benzoic acid
SMILESCc1c[nH]c(CN2CCC[C@@H](c3cccc(C(=O)O)c3)C2)c(C)c1=O
InChIInChI=1S/C20H24N2O3/c1-13-10-21-18(14(2)19(13)23)12-22-8-4-7-17(11-22)15-5-3-6-16(9-15)20(24)25/h3,5-6,9-10,17H,4,7-8,11-12H2,1-2H3,(H,21,23)(H,24,25)/t17-/m1/s1
InChIKeyVOOSHRJCZROWPH-QGZVFWFLSA-N
XLogP3.07
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(3S)-1-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]piperidin-3-yl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[(3R)-1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl]benzoic acid
CID 97205716
2-[[(3S)-3-(dimethylamino)piperidin-1-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one
CID 124907160
2-[[(3S)-3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one
CID 95556565
3,5-dimethyl-2-[[(3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]-1H-pyridin-4-one
CID 124907243
3-[1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]benzoic acid
CID 72844091
3-[1-(2-morpholin-4-ylethyl)piperidin-3-yl]benzoic acid
CID 72871214
3-[(3S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-3-yl]benzoic acid
CID 97199508
3-[1-(2-methyl-2-morpholin-4-ylpropyl)piperidin-3-yl]benzoic acid
CID 72915723
3-[(3S)-1-(1,3-thiazol-4-ylmethyl)piperidin-3-yl]benzoic acid
CID 97196675
3-[(3S)-1-[(1-cyclopropylimidazol-2-yl)methyl]piperidin-3-yl]benzoic acid
CID 97207072
3-[(3S)-1-[(1-propylimidazol-2-yl)methyl]piperidin-3-yl]benzoic acid
CID 97195148
3-[(3S)-1-(2-oxo-2-pyrrolidin-1-ylacetyl)piperidin-3-yl]benzoic acid
CID 97210347

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]piperidin-3-yl]benzoic acid?
The IUPAC name of 3-[(3S)-1-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]piperidin-3-yl]benzoic acid (CID 97187032) is 3-[(3S)-1-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]piperidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[(3S)-1-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]piperidin-3-yl]benzoic acid?
The canonical SMILES for 3-[(3S)-1-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]piperidin-3-yl]benzoic acid is Cc1c[nH]c(CN2CCC[C@@H](c3cccc(C(=O)O)c3)C2)c(C)c1=O.
What is the InChIKey of 3-[(3S)-1-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]piperidin-3-yl]benzoic acid?
The InChIKey is VOOSHRJCZROWPH-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-13-10-21-18(14(2)19(13)23)12-22-8-4-7-17(11-22)15-5-3-6-16(9-15)20(24)25/h3,5-6,9-10,17H,4,7-8,11-12H2,1-2H3,(H,21,23)(H,24,25)/t17-/m1/s1.
What are the key properties of 3-[(3S)-1-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]piperidin-3-yl]benzoic acid?
3-[(3S)-1-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]piperidin-3-yl]benzoic acid has a molecular weight of 340.42 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]piperidin-3-yl]benzoic acid is sourced from PubChem (CID 97187032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).