3-chloro-6-[4-[(1S)-1-hydroxy-3-phenylpropyl]piperidin-1-yl]pyridine-2-carboxylic acid

C20H23ClN2O3 — CID 97281236

IUPAC3-chloro-6-[4-[(1S)-1-hydroxy-3-phenylpropyl]piperidin-1-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1nc(N2CCC([C@@H](O)CCc3ccccc3)CC2)ccc1Cl
InChIInChI=1S/C20H23ClN2O3/c21-16-7-9-18(22-19(16)20(25)26)23-12-10-15(11-13-23)17(24)8-6-14-4-2-1-3-5-14/h1-5,7,9,15,17,24H,6,8,10-13H2,(H,25,26)/t17-/m0/s1
InChIKeySSVQLVJIXFRXAO-KRWDZBQOSA-N
MW374.87 g/mol
LogP3.64
Rot. Bonds6

About 3-chloro-6-[4-[(1S)-1-hydroxy-3-phenylpropyl]piperidin-1-yl]pyridine-2-carboxylic acid

3-chloro-6-[4-[(1S)-1-hydroxy-3-phenylpropyl]piperidin-1-yl]pyridine-2-carboxylic acid (PubChem CID 97281236) has the molecular formula C20H23ClN2O3 and a molecular weight of 374.87 g/mol. Its IUPAC name is 3-chloro-6-[4-[(1S)-1-hydroxy-3-phenylpropyl]piperidin-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-chloro-6-[4-[(1S)-1-hydroxy-3-phenylpropyl]piperidin-1-yl]pyridine-2-carboxylic acid
PubChem CID97281236
Molecular FormulaC20H23ClN2O3
Molecular Weight374.87 g/mol
Exact Mass374.14
IUPAC Name3-chloro-6-[4-[(1S)-1-hydroxy-3-phenylpropyl]piperidin-1-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1nc(N2CCC([C@@H](O)CCc3ccccc3)CC2)ccc1Cl
InChIInChI=1S/C20H23ClN2O3/c21-16-7-9-18(22-19(16)20(25)26)23-12-10-15(11-13-23)17(24)8-6-14-4-2-1-3-5-14/h1-5,7,9,15,17,24H,6,8,10-13H2,(H,25,26)/t17-/m0/s1
InChIKeySSVQLVJIXFRXAO-KRWDZBQOSA-N
XLogP3.64
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[4-[(1S)-1-hydroxy-3-phenylpropyl]piperidin-1-yl]pyridine-2-carboxylic acid?
The IUPAC name of 3-chloro-6-[4-[(1S)-1-hydroxy-3-phenylpropyl]piperidin-1-yl]pyridine-2-carboxylic acid (CID 97281236) is 3-chloro-6-[4-[(1S)-1-hydroxy-3-phenylpropyl]piperidin-1-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-chloro-6-[4-[(1S)-1-hydroxy-3-phenylpropyl]piperidin-1-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 3-chloro-6-[4-[(1S)-1-hydroxy-3-phenylpropyl]piperidin-1-yl]pyridine-2-carboxylic acid is O=C(O)c1nc(N2CCC([C@@H](O)CCc3ccccc3)CC2)ccc1Cl.
What is the InChIKey of 3-chloro-6-[4-[(1S)-1-hydroxy-3-phenylpropyl]piperidin-1-yl]pyridine-2-carboxylic acid?
The InChIKey is SSVQLVJIXFRXAO-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23ClN2O3/c21-16-7-9-18(22-19(16)20(25)26)23-12-10-15(11-13-23)17(24)8-6-14-4-2-1-3-5-14/h1-5,7,9,15,17,24H,6,8,10-13H2,(H,25,26)/t17-/m0/s1.
What are the key properties of 3-chloro-6-[4-[(1S)-1-hydroxy-3-phenylpropyl]piperidin-1-yl]pyridine-2-carboxylic acid?
3-chloro-6-[4-[(1S)-1-hydroxy-3-phenylpropyl]piperidin-1-yl]pyridine-2-carboxylic acid has a molecular weight of 374.87 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[4-[(1S)-1-hydroxy-3-phenylpropyl]piperidin-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 97281236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).