5-[5-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-2-pyridinyl]pyridine-3-carboxylic acid

C20H25N3O2 — CID 125013141

IUPAC5-[5-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-2-pyridinyl]pyridine-3-carboxylic acid
SMILESCC(C)N1CCC[C@@H](Cc2ccc(-c3cncc(C(=O)O)c3)nc2)C1
InChIInChI=1S/C20H25N3O2/c1-14(2)23-7-3-4-16(13-23)8-15-5-6-19(22-10-15)17-9-18(20(24)25)12-21-11-17/h5-6,9-12,14,16H,3-4,7-8,13H2,1-2H3,(H,24,25)/t16-/m0/s1
InChIKeyWDBGVATYRQYEKY-INIZCTEOSA-N
MW339.44 g/mol
LogP3.50
Rot. Bonds5

About 5-[5-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-2-pyridinyl]pyridine-3-carboxylic acid

5-[5-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-2-pyridinyl]pyridine-3-carboxylic acid (PubChem CID 125013141) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 5-[5-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-2-pyridinyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[5-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-2-pyridinyl]pyridine-3-carboxylic acid
PubChem CID125013141
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name5-[5-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-2-pyridinyl]pyridine-3-carboxylic acid
SMILESCC(C)N1CCC[C@@H](Cc2ccc(-c3cncc(C(=O)O)c3)nc2)C1
InChIInChI=1S/C20H25N3O2/c1-14(2)23-7-3-4-16(13-23)8-15-5-6-19(22-10-15)17-9-18(20(24)25)12-21-11-17/h5-6,9-12,14,16H,3-4,7-8,13H2,1-2H3,(H,24,25)/t16-/m0/s1
InChIKeyWDBGVATYRQYEKY-INIZCTEOSA-N
XLogP3.50
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[5-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-2-pyridinyl]pyridine-3-carboxylic acid with MolForge

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Related Compounds

5-[5-[[(3R)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]-2-pyridinyl]pyridine-3-carboxylic acid
CID 125026683
5-[5-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-2-pyridinyl]pyridine-3-carboxylic acid
CID 110112120
5-[6-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrimidin-4-yl]pyridine-3-carboxylic acid
CID 110120453
4-[5-[[(3R)-1-methylpiperidin-3-yl]methyl]-2-pyridinyl]benzoic acid
CID 124959685
5-[6-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrazin-2-yl]pyridine-3-carboxylic acid
CID 110120451
5-[6-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]pyrazin-2-yl]pyridine-3-carboxylic acid
CID 125011214
3-[5-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-pyridinyl]benzoic acid
CID 110112138
5-[3-[(3S)-1-propan-2-ylpiperidin-3-yl]pyrazin-2-yl]pyridine-3-carboxylic acid
CID 124960571
5-[2-methyl-6-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]pyridine-3-carboxylic acid
CID 110112089
3-[5-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-2-pyridinyl]benzoic acid
CID 124984055
4-[5-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]-2-pyridinyl]benzoic acid
CID 124939693
2-[5-[[(3R)-1-propan-2-ylpiperidin-3-yl]methyl]pyrazin-2-yl]benzoic acid
CID 125007571

Frequently Asked Questions

What is the IUPAC name of 5-[5-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-2-pyridinyl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[5-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-2-pyridinyl]pyridine-3-carboxylic acid (CID 125013141) is 5-[5-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-2-pyridinyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[5-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-2-pyridinyl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[5-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-2-pyridinyl]pyridine-3-carboxylic acid is CC(C)N1CCC[C@@H](Cc2ccc(-c3cncc(C(=O)O)c3)nc2)C1.
What is the InChIKey of 5-[5-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-2-pyridinyl]pyridine-3-carboxylic acid?
The InChIKey is WDBGVATYRQYEKY-INIZCTEOSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-14(2)23-7-3-4-16(13-23)8-15-5-6-19(22-10-15)17-9-18(20(24)25)12-21-11-17/h5-6,9-12,14,16H,3-4,7-8,13H2,1-2H3,(H,24,25)/t16-/m0/s1.
What are the key properties of 5-[5-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-2-pyridinyl]pyridine-3-carboxylic acid?
5-[5-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-2-pyridinyl]pyridine-3-carboxylic acid has a molecular weight of 339.44 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-2-pyridinyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 125013141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).