[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-(1-pyridin-2-ylpiperidin-4-yl)piperazin-2-yl]methanol;tetrahydrochloride

C22H33Cl5N4O — CID 169042677

IUPAC[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-(1-pyridin-2-ylpiperidin-4-yl)piperazin-2-yl]methanol;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.OC[C@H]1CN(C2CCN(c3ccccn3)CC2)[C@@H](Cc2ccc(Cl)cc2)CN1
InChIInChI=1S/C22H29ClN4O.4ClH/c23-18-6-4-17(5-7-18)13-21-14-25-19(16-28)15-27(21)20-8-11-26(12-9-20)22-3-1-2-10-24-22;;;;/h1-7,10,19-21,25,28H,8-9,11-16H2;4*1H/t19-,21+;;;;/m1..../s1
InChIKeyZCGOJPXOGDPEQM-SPDYSOBHSA-N
MW546.80 g/mol
LogP4.27
Rot. Bonds5

About [(2R,5S)-5-[(4-chlorophenyl)methyl]-4-(1-pyridin-2-ylpiperidin-4-yl)piperazin-2-yl]methanol;tetrahydrochloride

[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-(1-pyridin-2-ylpiperidin-4-yl)piperazin-2-yl]methanol;tetrahydrochloride (PubChem CID 169042677) has the molecular formula C22H33Cl5N4O and a molecular weight of 546.80 g/mol. Its IUPAC name is [(2R,5S)-5-[(4-chlorophenyl)methyl]-4-(1-pyridin-2-ylpiperidin-4-yl)piperazin-2-yl]methanol;tetrahydrochloride.

Molecular Properties

Compound Name[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-(1-pyridin-2-ylpiperidin-4-yl)piperazin-2-yl]methanol;tetrahydrochloride
PubChem CID169042677
Molecular FormulaC22H33Cl5N4O
Molecular Weight546.80 g/mol
Exact Mass544.11
IUPAC Name[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-(1-pyridin-2-ylpiperidin-4-yl)piperazin-2-yl]methanol;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.OC[C@H]1CN(C2CCN(c3ccccn3)CC2)[C@@H](Cc2ccc(Cl)cc2)CN1
InChIInChI=1S/C22H29ClN4O.4ClH/c23-18-6-4-17(5-7-18)13-21-14-25-19(16-28)15-27(21)20-8-11-26(12-9-20)22-3-1-2-10-24-22;;;;/h1-7,10,19-21,25,28H,8-9,11-16H2;4*1H/t19-,21+;;;;/m1..../s1
InChIKeyZCGOJPXOGDPEQM-SPDYSOBHSA-N
XLogP4.27
TPSA51.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.80
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2R,5S)-5-[(4-chlorophenyl)methyl]-4-(1-pyridin-2-ylpiperidin-4-yl)piperazin-2-yl]methanol;tetrahydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[(4-chlorophenyl)methyl]-4-methyl-1-(1-pyridin-2-ylpiperidin-4-yl)piperazine
CID 168679011
(5S)-5-[(4-chlorophenyl)methyl]-2-cyclopropyl-1-methyl-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine
CID 170197918
(2S,5S)-5-[(4-chlorophenyl)methyl]-2-propan-2-yl-4-(1-pyridin-2-ylpiperidin-4-yl)morpholine
CID 168679034
5-[(4-chlorophenyl)methyl]-2-(phenoxymethyl)-4-(1-pyridin-2-ylpiperidin-4-yl)morpholine
CID 170198288
(3S,8aS)-3-[(4-chlorophenyl)methyl]-2-(1-pyridin-2-ylpiperidin-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 175938419
4-[[(2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(4-chloro-2-pyridinyl)piperidin-4-yl]-1-methylpiperazin-2-yl]methyl]morpholine
CID 168678998
2-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]pyridine-4-carboxylic acid
CID 168679072
5-methyl-7-[(4-methylphenyl)methyl]-8-(1-pyridin-2-ylpiperidin-4-yl)-5,8-diazaspiro[3.5]nonane
CID 170200505
(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]morpholine
CID 168679082
[(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-1-methylpiperazin-2-yl]methanol
CID 126642183
2-(4-imidazol-1-ylpiperidin-1-yl)pyridine
CID 56788029
1-[[5-[(4-chlorophenyl)methyl]-4-(1-pyrimidin-2-ylpiperidin-4-yl)morpholin-2-yl]methyl]pyrrolidine-2,5-dione
CID 170198016

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-5-[(4-chlorophenyl)methyl]-4-(1-pyridin-2-ylpiperidin-4-yl)piperazin-2-yl]methanol;tetrahydrochloride?
The IUPAC name of [(2R,5S)-5-[(4-chlorophenyl)methyl]-4-(1-pyridin-2-ylpiperidin-4-yl)piperazin-2-yl]methanol;tetrahydrochloride (CID 169042677) is [(2R,5S)-5-[(4-chlorophenyl)methyl]-4-(1-pyridin-2-ylpiperidin-4-yl)piperazin-2-yl]methanol;tetrahydrochloride.
What is the SMILES notation for [(2R,5S)-5-[(4-chlorophenyl)methyl]-4-(1-pyridin-2-ylpiperidin-4-yl)piperazin-2-yl]methanol;tetrahydrochloride?
The canonical SMILES for [(2R,5S)-5-[(4-chlorophenyl)methyl]-4-(1-pyridin-2-ylpiperidin-4-yl)piperazin-2-yl]methanol;tetrahydrochloride is Cl.Cl.Cl.Cl.OC[C@H]1CN(C2CCN(c3ccccn3)CC2)[C@@H](Cc2ccc(Cl)cc2)CN1.
What is the InChIKey of [(2R,5S)-5-[(4-chlorophenyl)methyl]-4-(1-pyridin-2-ylpiperidin-4-yl)piperazin-2-yl]methanol;tetrahydrochloride?
The InChIKey is ZCGOJPXOGDPEQM-SPDYSOBHSA-N. The full InChI is InChI=1S/C22H29ClN4O.4ClH/c23-18-6-4-17(5-7-18)13-21-14-25-19(16-28)15-27(21)20-8-11-26(12-9-20)22-3-1-2-10-24-22;;;;/h1-7,10,19-21,25,28H,8-9,11-16H2;4*1H/t19-,21+;;;;/m1..../s1.
What are the key properties of [(2R,5S)-5-[(4-chlorophenyl)methyl]-4-(1-pyridin-2-ylpiperidin-4-yl)piperazin-2-yl]methanol;tetrahydrochloride?
[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-(1-pyridin-2-ylpiperidin-4-yl)piperazin-2-yl]methanol;tetrahydrochloride has a molecular weight of 546.80 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-5-[(4-chlorophenyl)methyl]-4-(1-pyridin-2-ylpiperidin-4-yl)piperazin-2-yl]methanol;tetrahydrochloride is sourced from PubChem (CID 169042677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).