3-[2-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]ethynyl]phenol

C24H23N3O — CID 44513896

IUPAC3-[2-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]ethynyl]phenol
SMILESOc1cccc(C#Cc2cccc(CN3CCN(c4ccccn4)CC3)c2)c1
InChIInChI=1S/C24H23N3O/c28-23-8-4-6-21(18-23)11-10-20-5-3-7-22(17-20)19-26-13-15-27(16-14-26)24-9-1-2-12-25-24/h1-9,12,17-18,28H,13-16,19H2
InChIKeyQRQAGSHGJSIAHK-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.51
Rot. Bonds3

About 3-[2-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]ethynyl]phenol

3-[2-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]ethynyl]phenol (PubChem CID 44513896) has the molecular formula C24H23N3O and a molecular weight of 369.47 g/mol. Its IUPAC name is 3-[2-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]ethynyl]phenol.

Molecular Properties

Compound Name3-[2-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]ethynyl]phenol
PubChem CID44513896
Molecular FormulaC24H23N3O
Molecular Weight369.47 g/mol
Exact Mass369.18
IUPAC Name3-[2-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]ethynyl]phenol
SMILESOc1cccc(C#Cc2cccc(CN3CCN(c4ccccn4)CC3)c2)c1
InChIInChI=1S/C24H23N3O/c28-23-8-4-6-21(18-23)11-10-20-5-3-7-22(17-20)19-26-13-15-27(16-14-26)24-9-1-2-12-25-24/h1-9,12,17-18,28H,13-16,19H2
InChIKeyQRQAGSHGJSIAHK-UHFFFAOYSA-N
XLogP3.51
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(naphthalen-2-ylmethyl)-4-pyridin-2-ylpiperazine
CID 764826
1-(2,3-dihydro-1H-inden-5-ylmethyl)-4-pyridin-2-ylpiperazine
CID 165351505
[3-[2-(3-hydroxyphenyl)ethynyl]-4-methylphenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 69039967
1-[(4-iodophenyl)methyl]-4-pyridin-2-ylpiperazine
CID 65477740
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-4-pyridin-2-ylpiperazine
CID 10131909
1-pyridin-2-yl-4-(pyridin-4-ylmethyl)-1,4-diazepane
CID 95811327
N-[[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]methyl]ethanamine
CID 174676265
1-pyridin-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 763101
cadmium(2+);tetrakis(1-pyridin-2-yl-4-(pyridin-4-ylmethyl)piperazine);diperchlorate
CID 139076164
3-[[4-(6-ethoxypyrimidin-4-yl)piperazin-1-yl]methyl]phenol
CID 86795904
(2S)-3-methyl-2-[[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]butanoic acid
CID 23992745
3-[(4-phenylpiperazin-1-yl)methyl]benzonitrile
CID 3846774

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]ethynyl]phenol?
The IUPAC name of 3-[2-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]ethynyl]phenol (CID 44513896) is 3-[2-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]ethynyl]phenol.
What is the SMILES notation for 3-[2-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]ethynyl]phenol?
The canonical SMILES for 3-[2-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]ethynyl]phenol is Oc1cccc(C#Cc2cccc(CN3CCN(c4ccccn4)CC3)c2)c1.
What is the InChIKey of 3-[2-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]ethynyl]phenol?
The InChIKey is QRQAGSHGJSIAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O/c28-23-8-4-6-21(18-23)11-10-20-5-3-7-22(17-20)19-26-13-15-27(16-14-26)24-9-1-2-12-25-24/h1-9,12,17-18,28H,13-16,19H2.
What are the key properties of 3-[2-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]ethynyl]phenol?
3-[2-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]ethynyl]phenol has a molecular weight of 369.47 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]ethynyl]phenol is sourced from PubChem (CID 44513896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).