4-[(4-hydroxyphenyl)-[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]methyl]phenol

C28H28N4O2 — CID 54224087

IUPAC4-[(4-hydroxyphenyl)-[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]methyl]phenol
SMILESOc1ccc(C(c2ccc(O)cc2)c2cnccc2CN2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C28H28N4O2/c33-24-8-4-21(5-9-24)28(22-6-10-25(34)11-7-22)26-19-29-14-12-23(26)20-31-15-17-32(18-16-31)27-3-1-2-13-30-27/h1-14,19,28,33-34H,15-18,20H2
InChIKeyQEQKORXEWHDBSU-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.39
Rot. Bonds6

About 4-[(4-hydroxyphenyl)-[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]methyl]phenol

4-[(4-hydroxyphenyl)-[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]methyl]phenol (PubChem CID 54224087) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 4-[(4-hydroxyphenyl)-[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]methyl]phenol.

Molecular Properties

Compound Name4-[(4-hydroxyphenyl)-[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]methyl]phenol
PubChem CID54224087
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Name4-[(4-hydroxyphenyl)-[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]methyl]phenol
SMILESOc1ccc(C(c2ccc(O)cc2)c2cnccc2CN2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C28H28N4O2/c33-24-8-4-21(5-9-24)28(22-6-10-25(34)11-7-22)26-19-29-14-12-23(26)20-31-15-17-32(18-16-31)27-3-1-2-13-30-27/h1-14,19,28,33-34H,15-18,20H2
InChIKeyQEQKORXEWHDBSU-UHFFFAOYSA-N
XLogP4.39
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,3-dichloro-4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenol
CID 142099057
1-pyridin-2-yl-4-(pyridin-4-ylmethyl)-1,4-diazepane
CID 95811327
1-[(2-phenylphenyl)methyl]-4-pyridin-2-ylpiperazine
CID 44756170
cadmium(2+);tetrakis(1-pyridin-2-yl-4-(pyridin-4-ylmethyl)piperazine);diperchlorate
CID 139076164
8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]quinoline
CID 17451460
2-(4-propan-2-ylphenyl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3-thiazole
CID 78787507
2-chloro-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]quinoline
CID 9346935
4-[6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pyrazin-2-yl]phenol
CID 135482228
1-[(4-iodophenyl)methyl]-4-pyridin-2-ylpiperazine
CID 65477740
1,2-bis(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 2813993
3-pyrazin-2-yl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
CID 86805292
1-[(2-chloro-4-fluorophenyl)methyl]-4-pyridin-2-ylpiperazine
CID 17376667

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxyphenyl)-[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]methyl]phenol?
The IUPAC name of 4-[(4-hydroxyphenyl)-[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]methyl]phenol (CID 54224087) is 4-[(4-hydroxyphenyl)-[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]methyl]phenol.
What is the SMILES notation for 4-[(4-hydroxyphenyl)-[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]methyl]phenol?
The canonical SMILES for 4-[(4-hydroxyphenyl)-[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]methyl]phenol is Oc1ccc(C(c2ccc(O)cc2)c2cnccc2CN2CCN(c3ccccn3)CC2)cc1.
What is the InChIKey of 4-[(4-hydroxyphenyl)-[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]methyl]phenol?
The InChIKey is QEQKORXEWHDBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2/c33-24-8-4-21(5-9-24)28(22-6-10-25(34)11-7-22)26-19-29-14-12-23(26)20-31-15-17-32(18-16-31)27-3-1-2-13-30-27/h1-14,19,28,33-34H,15-18,20H2.
What are the key properties of 4-[(4-hydroxyphenyl)-[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]methyl]phenol?
4-[(4-hydroxyphenyl)-[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]methyl]phenol has a molecular weight of 452.56 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxyphenyl)-[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]methyl]phenol is sourced from PubChem (CID 54224087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).