[(2S)-1-[2-(4-chlorophenyl)quinolin-4-yl]piperidin-2-yl]methanol;dihydrochloride

C21H23Cl3N2O — CID 122509335

IUPAC[(2S)-1-[2-(4-chlorophenyl)quinolin-4-yl]piperidin-2-yl]methanol;dihydrochloride
SMILESCl.Cl.OC[C@@H]1CCCCN1c1cc(-c2ccc(Cl)cc2)nc2ccccc12
InChIInChI=1S/C21H21ClN2O.2ClH/c22-16-10-8-15(9-11-16)20-13-21(18-6-1-2-7-19(18)23-20)24-12-4-3-5-17(24)14-25;;/h1-2,6-11,13,17,25H,3-5,12,14H2;2*1H/t17-;;/m0../s1
InChIKeyXXOQNLTUFGNGDY-RMRYJAPISA-N
MW425.79 g/mol
LogP5.75
Rot. Bonds3

About [(2S)-1-[2-(4-chlorophenyl)quinolin-4-yl]piperidin-2-yl]methanol;dihydrochloride

[(2S)-1-[2-(4-chlorophenyl)quinolin-4-yl]piperidin-2-yl]methanol;dihydrochloride (PubChem CID 122509335) has the molecular formula C21H23Cl3N2O and a molecular weight of 425.79 g/mol. Its IUPAC name is [(2S)-1-[2-(4-chlorophenyl)quinolin-4-yl]piperidin-2-yl]methanol;dihydrochloride.

Molecular Properties

Compound Name[(2S)-1-[2-(4-chlorophenyl)quinolin-4-yl]piperidin-2-yl]methanol;dihydrochloride
PubChem CID122509335
Molecular FormulaC21H23Cl3N2O
Molecular Weight425.79 g/mol
Exact Mass424.09
IUPAC Name[(2S)-1-[2-(4-chlorophenyl)quinolin-4-yl]piperidin-2-yl]methanol;dihydrochloride
SMILESCl.Cl.OC[C@@H]1CCCCN1c1cc(-c2ccc(Cl)cc2)nc2ccccc12
InChIInChI=1S/C21H21ClN2O.2ClH/c22-16-10-8-15(9-11-16)20-13-21(18-6-1-2-7-19(18)23-20)24-12-4-3-5-17(24)14-25;;/h1-2,6-11,13,17,25H,3-5,12,14H2;2*1H/t17-;;/m0../s1
InChIKeyXXOQNLTUFGNGDY-RMRYJAPISA-N
XLogP5.75
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.79
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-(4-chlorophenyl)quinolin-4-yl]piperidin-2-yl]methanol;dihydrochloride?
The IUPAC name of [(2S)-1-[2-(4-chlorophenyl)quinolin-4-yl]piperidin-2-yl]methanol;dihydrochloride (CID 122509335) is [(2S)-1-[2-(4-chlorophenyl)quinolin-4-yl]piperidin-2-yl]methanol;dihydrochloride.
What is the SMILES notation for [(2S)-1-[2-(4-chlorophenyl)quinolin-4-yl]piperidin-2-yl]methanol;dihydrochloride?
The canonical SMILES for [(2S)-1-[2-(4-chlorophenyl)quinolin-4-yl]piperidin-2-yl]methanol;dihydrochloride is Cl.Cl.OC[C@@H]1CCCCN1c1cc(-c2ccc(Cl)cc2)nc2ccccc12.
What is the InChIKey of [(2S)-1-[2-(4-chlorophenyl)quinolin-4-yl]piperidin-2-yl]methanol;dihydrochloride?
The InChIKey is XXOQNLTUFGNGDY-RMRYJAPISA-N. The full InChI is InChI=1S/C21H21ClN2O.2ClH/c22-16-10-8-15(9-11-16)20-13-21(18-6-1-2-7-19(18)23-20)24-12-4-3-5-17(24)14-25;;/h1-2,6-11,13,17,25H,3-5,12,14H2;2*1H/t17-;;/m0../s1.
What are the key properties of [(2S)-1-[2-(4-chlorophenyl)quinolin-4-yl]piperidin-2-yl]methanol;dihydrochloride?
[(2S)-1-[2-(4-chlorophenyl)quinolin-4-yl]piperidin-2-yl]methanol;dihydrochloride has a molecular weight of 425.79 g/mol, XLogP of 5.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-(4-chlorophenyl)quinolin-4-yl]piperidin-2-yl]methanol;dihydrochloride is sourced from PubChem (CID 122509335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).