[4-methoxy-3-(2-phenylethynyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

C25H23N3O2 — CID 53318554

IUPAC[4-methoxy-3-(2-phenylethynyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESCOc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1C#Cc1ccccc1
InChIInChI=1S/C25H23N3O2/c1-30-23-13-12-22(19-21(23)11-10-20-7-3-2-4-8-20)25(29)28-17-15-27(16-18-28)24-9-5-6-14-26-24/h2-9,12-14,19H,15-18H2,1H3
InChIKeyOGWQBBWUAWYTIK-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.45
Rot. Bonds3

About [4-methoxy-3-(2-phenylethynyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

[4-methoxy-3-(2-phenylethynyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (PubChem CID 53318554) has the molecular formula C25H23N3O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is [4-methoxy-3-(2-phenylethynyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-methoxy-3-(2-phenylethynyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
PubChem CID53318554
Molecular FormulaC25H23N3O2
Molecular Weight397.48 g/mol
Exact Mass397.18
IUPAC Name[4-methoxy-3-(2-phenylethynyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESCOc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1C#Cc1ccccc1
InChIInChI=1S/C25H23N3O2/c1-30-23-13-12-22(19-21(23)11-10-20-7-3-2-4-8-20)25(29)28-17-15-27(16-18-28)24-9-5-6-14-26-24/h2-9,12-14,19H,15-18H2,1H3
InChIKeyOGWQBBWUAWYTIK-UHFFFAOYSA-N
XLogP3.45
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-iodo-N-(2-(4-(methoxyphenyl)-1-piperazinyl)ethyl)-N-2-pyridinylbenzamide
CID 4658
Mppf F-18
CID 449646
4-Fluoro-N-(2-(4-(2-methoxyphenyl)-1-piperazinyl)ethyl)-N-2-pyridinylbenzamide
CID 6603915
Vuf8504
CID 10247610
1-(3,5-Dimethyl-4-methoxybenzoyl)-4-[3-[(1-methylethyl)amino]-2-pyridinyl]piperazine
CID 455376
Ketone, 4-(2-pyridyl)piperazinyl 3,4,5-trimethoxyphenyl
CID 28761
4-methoxy-N-pyridin-2-ylbenzamide
CID 821599
3-methoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzamide
CID 10783358
3-Chloro-4-[4-(4-pyridin-2-yl-piperazin-1-yl)-butyl]-4H-benzo[f][1,4]oxazepin-5-one
CID 15490956
(3-Methoxy-phenyl)-(4-pyridin-2-yl-piperazin-1-yl)-methanone
CID 790124
4-ethoxy-N-(4-methylpyridin-2-yl)benzamide
CID 803159
1-(3,5-Dimethyl-4-methoxybenzoyl)-4-(3-ethylamino-2-pyridinyl)piperazine
CID 455375

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-3-(2-phenylethynyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [4-methoxy-3-(2-phenylethynyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (CID 53318554) is [4-methoxy-3-(2-phenylethynyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-methoxy-3-(2-phenylethynyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [4-methoxy-3-(2-phenylethynyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is COc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1C#Cc1ccccc1.
What is the InChIKey of [4-methoxy-3-(2-phenylethynyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The InChIKey is OGWQBBWUAWYTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2/c1-30-23-13-12-22(19-21(23)11-10-20-7-3-2-4-8-20)25(29)28-17-15-27(16-18-28)24-9-5-6-14-26-24/h2-9,12-14,19H,15-18H2,1H3.
What are the key properties of [4-methoxy-3-(2-phenylethynyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
[4-methoxy-3-(2-phenylethynyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone has a molecular weight of 397.48 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-3-(2-phenylethynyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 53318554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).