[3-[2-(3-hydroxyphenyl)ethynyl]-4-methylphenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

C25H23N3O2 — CID 69039967

IUPAC[3-[2-(3-hydroxyphenyl)ethynyl]-4-methylphenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESCc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1C#Cc1cccc(O)c1
InChIInChI=1S/C25H23N3O2/c1-19-8-10-22(18-21(19)11-9-20-5-4-6-23(29)17-20)25(30)28-15-13-27(14-16-28)24-7-2-3-12-26-24/h2-8,10,12,17-18,29H,13-16H2,1H3
InChIKeyANEHERJYHMSZKZ-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.46
Rot. Bonds2

About [3-[2-(3-hydroxyphenyl)ethynyl]-4-methylphenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

[3-[2-(3-hydroxyphenyl)ethynyl]-4-methylphenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (PubChem CID 69039967) has the molecular formula C25H23N3O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is [3-[2-(3-hydroxyphenyl)ethynyl]-4-methylphenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-[2-(3-hydroxyphenyl)ethynyl]-4-methylphenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
PubChem CID69039967
Molecular FormulaC25H23N3O2
Molecular Weight397.48 g/mol
Exact Mass397.18
IUPAC Name[3-[2-(3-hydroxyphenyl)ethynyl]-4-methylphenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESCc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1C#Cc1cccc(O)c1
InChIInChI=1S/C25H23N3O2/c1-19-8-10-22(18-21(19)11-9-20-5-4-6-23(29)17-20)25(30)28-15-13-27(14-16-28)24-7-2-3-12-26-24/h2-8,10,12,17-18,29H,13-16H2,1H3
InChIKeyANEHERJYHMSZKZ-UHFFFAOYSA-N
XLogP3.46
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.46
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

[4-methoxy-3-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 53323847
(4-methyl-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 878223
3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzoic acid
CID 82183749
(3-methyl-4-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 806858
(4-methylpiperazin-1-yl)-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methanone
CID 109053532
[2-(2,6-dimethylanilino)-4-pyridinyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109174568
3-[2-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]ethynyl]phenol
CID 44513896
[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-[4-methyl-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 58024923
(1,2-dimethylindol-5-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 141181908
(2,5-dimethylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 925511
6-[4-[2-[2-(3-hydroxyphenyl)ethynyl]benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid
CID 169271535
[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-(4-pyrimidin-4-ylpiperazin-1-yl)methanone
CID 53317269

Frequently Asked Questions

What is the IUPAC name of [3-[2-(3-hydroxyphenyl)ethynyl]-4-methylphenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [3-[2-(3-hydroxyphenyl)ethynyl]-4-methylphenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (CID 69039967) is [3-[2-(3-hydroxyphenyl)ethynyl]-4-methylphenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-[2-(3-hydroxyphenyl)ethynyl]-4-methylphenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [3-[2-(3-hydroxyphenyl)ethynyl]-4-methylphenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is Cc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1C#Cc1cccc(O)c1.
What is the InChIKey of [3-[2-(3-hydroxyphenyl)ethynyl]-4-methylphenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The InChIKey is ANEHERJYHMSZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2/c1-19-8-10-22(18-21(19)11-9-20-5-4-6-23(29)17-20)25(30)28-15-13-27(14-16-28)24-7-2-3-12-26-24/h2-8,10,12,17-18,29H,13-16H2,1H3.
What are the key properties of [3-[2-(3-hydroxyphenyl)ethynyl]-4-methylphenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
[3-[2-(3-hydroxyphenyl)ethynyl]-4-methylphenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone has a molecular weight of 397.48 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(3-hydroxyphenyl)ethynyl]-4-methylphenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 69039967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).