[4-methoxy-3-(2-phenylethynyl)phenyl]-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone

C26H25N3O2 — CID 53326425

IUPAC[4-methoxy-3-(2-phenylethynyl)phenyl]-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(c3ccc(C)cn3)CC2)cc1C#Cc1ccccc1
InChIInChI=1S/C26H25N3O2/c1-20-8-13-25(27-19-20)28-14-16-29(17-15-28)26(30)23-11-12-24(31-2)22(18-23)10-9-21-6-4-3-5-7-21/h3-8,11-13,18-19H,14-17H2,1-2H3
InChIKeyWYSHVNGFEMIGST-UHFFFAOYSA-N
MW411.51 g/mol
LogP3.76
Rot. Bonds3

About [4-methoxy-3-(2-phenylethynyl)phenyl]-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone

[4-methoxy-3-(2-phenylethynyl)phenyl]-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone (PubChem CID 53326425) has the molecular formula C26H25N3O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is [4-methoxy-3-(2-phenylethynyl)phenyl]-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-methoxy-3-(2-phenylethynyl)phenyl]-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone
PubChem CID53326425
Molecular FormulaC26H25N3O2
Molecular Weight411.51 g/mol
Exact Mass411.19
IUPAC Name[4-methoxy-3-(2-phenylethynyl)phenyl]-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(c3ccc(C)cn3)CC2)cc1C#Cc1ccccc1
InChIInChI=1S/C26H25N3O2/c1-20-8-13-25(27-19-20)28-14-16-29(17-15-28)26(30)23-11-12-24(31-2)22(18-23)10-9-21-6-4-3-5-7-21/h3-8,11-13,18-19H,14-17H2,1-2H3
InChIKeyWYSHVNGFEMIGST-UHFFFAOYSA-N
XLogP3.76
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-methoxy-3-(2-phenylethynyl)phenyl]-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone with MolForge

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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-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone?
The IUPAC name of [4-methoxy-3-(2-phenylethynyl)phenyl]-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone (CID 53326425) is [4-methoxy-3-(2-phenylethynyl)phenyl]-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-methoxy-3-(2-phenylethynyl)phenyl]-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-methoxy-3-(2-phenylethynyl)phenyl]-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone is COc1ccc(C(=O)N2CCN(c3ccc(C)cn3)CC2)cc1C#Cc1ccccc1.
What is the InChIKey of [4-methoxy-3-(2-phenylethynyl)phenyl]-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone?
The InChIKey is WYSHVNGFEMIGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2/c1-20-8-13-25(27-19-20)28-14-16-29(17-15-28)26(30)23-11-12-24(31-2)22(18-23)10-9-21-6-4-3-5-7-21/h3-8,11-13,18-19H,14-17H2,1-2H3.
What are the key properties of [4-methoxy-3-(2-phenylethynyl)phenyl]-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone?
[4-methoxy-3-(2-phenylethynyl)phenyl]-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone has a molecular weight of 411.51 g/mol, XLogP of 3.76, 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-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone is sourced from PubChem (CID 53326425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).