[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'}

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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).