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

C24H22N4O2 — CID 53326424

IUPAC[4-methoxy-3-(2-phenylethynyl)phenyl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
SMILESCOc1ccc(C(=O)N2CCN(c3cnccn3)CC2)cc1C#Cc1ccccc1
InChIInChI=1S/C24H22N4O2/c1-30-22-10-9-21(17-20(22)8-7-19-5-3-2-4-6-19)24(29)28-15-13-27(14-16-28)23-18-25-11-12-26-23/h2-6,9-12,17-18H,13-16H2,1H3
InChIKeyTXOGQEKHNHEKSN-UHFFFAOYSA-N
MW398.47 g/mol
LogP2.85
Rot. Bonds3

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

[4-methoxy-3-(2-phenylethynyl)phenyl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone (PubChem CID 53326424) has the molecular formula C24H22N4O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is [4-methoxy-3-(2-phenylethynyl)phenyl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-methoxy-3-(2-phenylethynyl)phenyl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
PubChem CID53326424
Molecular FormulaC24H22N4O2
Molecular Weight398.47 g/mol
Exact Mass398.17
IUPAC Name[4-methoxy-3-(2-phenylethynyl)phenyl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
SMILESCOc1ccc(C(=O)N2CCN(c3cnccn3)CC2)cc1C#Cc1ccccc1
InChIInChI=1S/C24H22N4O2/c1-30-22-10-9-21(17-20(22)8-7-19-5-3-2-4-6-19)24(29)28-15-13-27(14-16-28)23-18-25-11-12-26-23/h2-6,9-12,17-18H,13-16H2,1H3
InChIKeyTXOGQEKHNHEKSN-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-phenylethynyl)phenyl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [4-methoxy-3-(2-phenylethynyl)phenyl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone (CID 53326424) is [4-methoxy-3-(2-phenylethynyl)phenyl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-methoxy-3-(2-phenylethynyl)phenyl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [4-methoxy-3-(2-phenylethynyl)phenyl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone is COc1ccc(C(=O)N2CCN(c3cnccn3)CC2)cc1C#Cc1ccccc1.
What is the InChIKey of [4-methoxy-3-(2-phenylethynyl)phenyl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone?
The InChIKey is TXOGQEKHNHEKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2/c1-30-22-10-9-21(17-20(22)8-7-19-5-3-2-4-6-19)24(29)28-15-13-27(14-16-28)23-18-25-11-12-26-23/h2-6,9-12,17-18H,13-16H2,1H3.
What are the key properties of [4-methoxy-3-(2-phenylethynyl)phenyl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone?
[4-methoxy-3-(2-phenylethynyl)phenyl]-(4-pyrazin-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-phenylethynyl)phenyl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 53326424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).