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

C24H22N4O2 — CID 50942116

IUPAC[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESCOc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1C#Cc1ccccn1
InChIInChI=1S/C24H22N4O2/c1-30-22-11-9-20(18-19(22)8-10-21-6-2-4-12-25-21)24(29)28-16-14-27(15-17-28)23-7-3-5-13-26-23/h2-7,9,11-13,18H,14-17H2,1H3
InChIKeyIHELWHOGIXQUBH-UHFFFAOYSA-N
MW398.47 g/mol
LogP2.85
Rot. Bonds3

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

[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (PubChem CID 50942116) has the molecular formula C24H22N4O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is [4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
PubChem CID50942116
Molecular FormulaC24H22N4O2
Molecular Weight398.47 g/mol
Exact Mass398.17
IUPAC Name[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESCOc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1C#Cc1ccccn1
InChIInChI=1S/C24H22N4O2/c1-30-22-11-9-20(18-19(22)8-10-21-6-2-4-12-25-21)24(29)28-16-14-27(15-17-28)23-7-3-5-13-26-23/h2-7,9,11-13,18H,14-17H2,1H3
InChIKeyIHELWHOGIXQUBH-UHFFFAOYSA-N
XLogP2.85
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(4-(Difluoromethoxy)-3-(2-(2-pyridinyl)ethynyl)phenyl)(5,7-dihydro-6H-pyrrolo(3,4-b)pyridin-6-yl)methanone
CID 59548652
Vuf8504
CID 10247610
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-[6-Amino-5-(6-methoxy-3-pyridyl)-3-pyridyl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 53311068
1-(3,5-Dimethyl-4-methoxybenzoyl)-4-[3-[(1-methylethyl)amino]-2-pyridinyl]piperazine
CID 455376
4-(18F)fluoro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-methyl-N-pyridin-2-yl(18F)benzamide
CID 449647
Dipyridodiazepinone deriv. 56
CID 463576
2-(4-Ethoxyphenyl)-4-[(4-pyridin-2-ylpiperazin-1-yl)carbonyl]quinoline
CID 3238892

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (CID 50942116) is [4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is COc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1C#Cc1ccccn1.
What is the InChIKey of [4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The InChIKey is IHELWHOGIXQUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2/c1-30-22-11-9-20(18-19(22)8-10-21-6-2-4-12-25-21)24(29)28-16-14-27(15-17-28)23-7-3-5-13-26-23/h2-7,9,11-13,18H,14-17H2,1H3.
What are the key properties of [4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone has a molecular weight of 398.47 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 50942116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).