[2-[4-[(3-prop-2-ynoxyphenyl)methyl]piperazin-1-yl]phenyl]-pyridin-2-ylmethanol

C26H27N3O2 — CID 110220853

IUPAC[2-[4-[(3-prop-2-ynoxyphenyl)methyl]piperazin-1-yl]phenyl]-pyridin-2-ylmethanol
SMILESC#CCOc1cccc(CN2CCN(c3ccccc3C(O)c3ccccn3)CC2)c1
InChIInChI=1S/C26H27N3O2/c1-2-18-31-22-9-7-8-21(19-22)20-28-14-16-29(17-15-28)25-12-4-3-10-23(25)26(30)24-11-5-6-13-27-24/h1,3-13,19,26,30H,14-18,20H2
InChIKeyIJXHBXPAEDFLTG-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.50
Rot. Bonds7

About [2-[4-[(3-prop-2-ynoxyphenyl)methyl]piperazin-1-yl]phenyl]-pyridin-2-ylmethanol

[2-[4-[(3-prop-2-ynoxyphenyl)methyl]piperazin-1-yl]phenyl]-pyridin-2-ylmethanol (PubChem CID 110220853) has the molecular formula C26H27N3O2 and a molecular weight of 413.52 g/mol. Its IUPAC name is [2-[4-[(3-prop-2-ynoxyphenyl)methyl]piperazin-1-yl]phenyl]-pyridin-2-ylmethanol.

Molecular Properties

Compound Name[2-[4-[(3-prop-2-ynoxyphenyl)methyl]piperazin-1-yl]phenyl]-pyridin-2-ylmethanol
PubChem CID110220853
Molecular FormulaC26H27N3O2
Molecular Weight413.52 g/mol
Exact Mass413.21
IUPAC Name[2-[4-[(3-prop-2-ynoxyphenyl)methyl]piperazin-1-yl]phenyl]-pyridin-2-ylmethanol
SMILESC#CCOc1cccc(CN2CCN(c3ccccc3C(O)c3ccccn3)CC2)c1
InChIInChI=1S/C26H27N3O2/c1-2-18-31-22-9-7-8-21(19-22)20-28-14-16-29(17-15-28)25-12-4-3-10-23(25)26(30)24-11-5-6-13-27-24/h1,3-13,19,26,30H,14-18,20H2
InChIKeyIJXHBXPAEDFLTG-UHFFFAOYSA-N
XLogP3.50
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[(3-prop-2-ynoxyphenyl)methyl]piperazin-1-yl]phenyl]-pyridin-2-ylmethanol?
The IUPAC name of [2-[4-[(3-prop-2-ynoxyphenyl)methyl]piperazin-1-yl]phenyl]-pyridin-2-ylmethanol (CID 110220853) is [2-[4-[(3-prop-2-ynoxyphenyl)methyl]piperazin-1-yl]phenyl]-pyridin-2-ylmethanol.
What is the SMILES notation for [2-[4-[(3-prop-2-ynoxyphenyl)methyl]piperazin-1-yl]phenyl]-pyridin-2-ylmethanol?
The canonical SMILES for [2-[4-[(3-prop-2-ynoxyphenyl)methyl]piperazin-1-yl]phenyl]-pyridin-2-ylmethanol is C#CCOc1cccc(CN2CCN(c3ccccc3C(O)c3ccccn3)CC2)c1.
What is the InChIKey of [2-[4-[(3-prop-2-ynoxyphenyl)methyl]piperazin-1-yl]phenyl]-pyridin-2-ylmethanol?
The InChIKey is IJXHBXPAEDFLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2/c1-2-18-31-22-9-7-8-21(19-22)20-28-14-16-29(17-15-28)25-12-4-3-10-23(25)26(30)24-11-5-6-13-27-24/h1,3-13,19,26,30H,14-18,20H2.
What are the key properties of [2-[4-[(3-prop-2-ynoxyphenyl)methyl]piperazin-1-yl]phenyl]-pyridin-2-ylmethanol?
[2-[4-[(3-prop-2-ynoxyphenyl)methyl]piperazin-1-yl]phenyl]-pyridin-2-ylmethanol has a molecular weight of 413.52 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(3-prop-2-ynoxyphenyl)methyl]piperazin-1-yl]phenyl]-pyridin-2-ylmethanol is sourced from PubChem (CID 110220853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).