(3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-ol

C21H30N4O2 — CID 56854930

IUPAC(3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-ol
SMILESOC1CCN([C@@H]2CCN(Cc3ccccc3Cn3cccn3)C[C@H]2O)CC1
InChIInChI=1S/C21H30N4O2/c26-19-6-12-24(13-7-19)20-8-11-23(16-21(20)27)14-17-4-1-2-5-18(17)15-25-10-3-9-22-25/h1-5,9-10,19-21,26-27H,6-8,11-16H2/t20-,21-/m1/s1
InChIKeyPJBZWXRZIUDJTI-NHCUHLMSSA-N
MW370.50 g/mol
LogP1.32
Rot. Bonds5

About (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-ol

(3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-ol (PubChem CID 56854930) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-ol
PubChem CID56854930
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name(3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-ol
SMILESOC1CCN([C@@H]2CCN(Cc3ccccc3Cn3cccn3)C[C@H]2O)CC1
InChIInChI=1S/C21H30N4O2/c26-19-6-12-24(13-7-19)20-8-11-23(16-21(20)27)14-17-4-1-2-5-18(17)15-25-10-3-9-22-25/h1-5,9-10,19-21,26-27H,6-8,11-16H2/t20-,21-/m1/s1
InChIKeyPJBZWXRZIUDJTI-NHCUHLMSSA-N
XLogP1.32
TPSA64.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-(quinolin-4-ylmethyl)piperidin-3-ol
CID 28768711
1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]pyrrolidin-3-amine;dihydrochloride
CID 154906169
(3R,4R)-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol
CID 26329721
(3R,4R)-1-benzyl-4-pyrrolidin-1-ylpiperidin-3-ol
CID 67310310
1-benzyl-4-piperidin-1-ylpiperidin-3-ol
CID 67311835
8-methoxy-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-azabicyclo[3.2.1]octane
CID 156608734
(3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-ol
CID 31015770
(2R)-1-methyl-2-phenyl-4-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperazine
CID 124757280
2-[3-[(3R)-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]pyrazol-1-yl]ethanol
CID 126444321
(3S,4S)-3-hydroxy-4-propyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 165424586
2-[(3S)-3-hydroxypiperidin-1-yl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]acetamide
CID 124504969
(3R,4R)-4-(4-methylpiperazin-1-yl)-1-(quinolin-5-ylmethyl)piperidin-3-ol
CID 45252313

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-ol?
The IUPAC name of (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-ol (CID 56854930) is (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-ol.
What is the SMILES notation for (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-ol?
The canonical SMILES for (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-ol is OC1CCN([C@@H]2CCN(Cc3ccccc3Cn3cccn3)C[C@H]2O)CC1.
What is the InChIKey of (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-ol?
The InChIKey is PJBZWXRZIUDJTI-NHCUHLMSSA-N. The full InChI is InChI=1S/C21H30N4O2/c26-19-6-12-24(13-7-19)20-8-11-23(16-21(20)27)14-17-4-1-2-5-18(17)15-25-10-3-9-22-25/h1-5,9-10,19-21,26-27H,6-8,11-16H2/t20-,21-/m1/s1.
What are the key properties of (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-ol?
(3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-ol has a molecular weight of 370.50 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-ol is sourced from PubChem (CID 56854930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).