[3-[2-[2-[1-(2-pyridin-2-ylethynyl)cyclohexyl]-4-pyridinyl]ethyl]-4-pyridinyl]methanol

C26H27N3O — CID 154703888

IUPAC[3-[2-[2-[1-(2-pyridin-2-ylethynyl)cyclohexyl]-4-pyridinyl]ethyl]-4-pyridinyl]methanol
SMILESOCc1ccncc1CCc1ccnc(C2(C#Cc3ccccn3)CCCCC2)c1
InChIInChI=1S/C26H27N3O/c30-20-23-11-16-27-19-22(23)8-7-21-10-17-29-25(18-21)26(12-3-1-4-13-26)14-9-24-6-2-5-15-28-24/h2,5-6,10-11,15-19,30H,1,3-4,7-8,12-13,20H2
InChIKeyMBFAZEQPVYZMDR-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.40
Rot. Bonds5

About [3-[2-[2-[1-(2-pyridin-2-ylethynyl)cyclohexyl]-4-pyridinyl]ethyl]-4-pyridinyl]methanol

[3-[2-[2-[1-(2-pyridin-2-ylethynyl)cyclohexyl]-4-pyridinyl]ethyl]-4-pyridinyl]methanol (PubChem CID 154703888) has the molecular formula C26H27N3O and a molecular weight of 397.52 g/mol. Its IUPAC name is [3-[2-[2-[1-(2-pyridin-2-ylethynyl)cyclohexyl]-4-pyridinyl]ethyl]-4-pyridinyl]methanol.

Molecular Properties

Compound Name[3-[2-[2-[1-(2-pyridin-2-ylethynyl)cyclohexyl]-4-pyridinyl]ethyl]-4-pyridinyl]methanol
PubChem CID154703888
Molecular FormulaC26H27N3O
Molecular Weight397.52 g/mol
Exact Mass397.22
IUPAC Name[3-[2-[2-[1-(2-pyridin-2-ylethynyl)cyclohexyl]-4-pyridinyl]ethyl]-4-pyridinyl]methanol
SMILESOCc1ccncc1CCc1ccnc(C2(C#Cc3ccccn3)CCCCC2)c1
InChIInChI=1S/C26H27N3O/c30-20-23-11-16-27-19-22(23)8-7-21-10-17-29-25(18-21)26(12-3-1-4-13-26)14-9-24-6-2-5-15-28-24/h2,5-6,10-11,15-19,30H,1,3-4,7-8,12-13,20H2
InChIKeyMBFAZEQPVYZMDR-UHFFFAOYSA-N
XLogP4.40
TPSA58.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [3-[2-[2-[1-(2-pyridin-2-ylethynyl)cyclohexyl]-4-pyridinyl]ethyl]-4-pyridinyl]methanol?
The IUPAC name of [3-[2-[2-[1-(2-pyridin-2-ylethynyl)cyclohexyl]-4-pyridinyl]ethyl]-4-pyridinyl]methanol (CID 154703888) is [3-[2-[2-[1-(2-pyridin-2-ylethynyl)cyclohexyl]-4-pyridinyl]ethyl]-4-pyridinyl]methanol.
What is the SMILES notation for [3-[2-[2-[1-(2-pyridin-2-ylethynyl)cyclohexyl]-4-pyridinyl]ethyl]-4-pyridinyl]methanol?
The canonical SMILES for [3-[2-[2-[1-(2-pyridin-2-ylethynyl)cyclohexyl]-4-pyridinyl]ethyl]-4-pyridinyl]methanol is OCc1ccncc1CCc1ccnc(C2(C#Cc3ccccn3)CCCCC2)c1.
What is the InChIKey of [3-[2-[2-[1-(2-pyridin-2-ylethynyl)cyclohexyl]-4-pyridinyl]ethyl]-4-pyridinyl]methanol?
The InChIKey is MBFAZEQPVYZMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O/c30-20-23-11-16-27-19-22(23)8-7-21-10-17-29-25(18-21)26(12-3-1-4-13-26)14-9-24-6-2-5-15-28-24/h2,5-6,10-11,15-19,30H,1,3-4,7-8,12-13,20H2.
What are the key properties of [3-[2-[2-[1-(2-pyridin-2-ylethynyl)cyclohexyl]-4-pyridinyl]ethyl]-4-pyridinyl]methanol?
[3-[2-[2-[1-(2-pyridin-2-ylethynyl)cyclohexyl]-4-pyridinyl]ethyl]-4-pyridinyl]methanol has a molecular weight of 397.52 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[2-[1-(2-pyridin-2-ylethynyl)cyclohexyl]-4-pyridinyl]ethyl]-4-pyridinyl]methanol is sourced from PubChem (CID 154703888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).