4-[4-methoxy-3-(2-pyridin-2-ylethynyl)benzoyl]-1-phenylpiperazin-2-one

C25H21N3O3 — CID 69001288

IUPAC4-[4-methoxy-3-(2-pyridin-2-ylethynyl)benzoyl]-1-phenylpiperazin-2-one
SMILESCOc1ccc(C(=O)N2CCN(c3ccccc3)C(=O)C2)cc1C#Cc1ccccn1
InChIInChI=1S/C25H21N3O3/c1-31-23-13-11-20(17-19(23)10-12-21-7-5-6-14-26-21)25(30)27-15-16-28(24(29)18-27)22-8-3-2-4-9-22/h2-9,11,13-14,17H,15-16,18H2,1H3
InChIKeyLIAQNHRMMJQXMY-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.98
Rot. Bonds3

About 4-[4-methoxy-3-(2-pyridin-2-ylethynyl)benzoyl]-1-phenylpiperazin-2-one

4-[4-methoxy-3-(2-pyridin-2-ylethynyl)benzoyl]-1-phenylpiperazin-2-one (PubChem CID 69001288) has the molecular formula C25H21N3O3 and a molecular weight of 411.46 g/mol. Its IUPAC name is 4-[4-methoxy-3-(2-pyridin-2-ylethynyl)benzoyl]-1-phenylpiperazin-2-one.

Molecular Properties

Compound Name4-[4-methoxy-3-(2-pyridin-2-ylethynyl)benzoyl]-1-phenylpiperazin-2-one
PubChem CID69001288
Molecular FormulaC25H21N3O3
Molecular Weight411.46 g/mol
Exact Mass411.16
IUPAC Name4-[4-methoxy-3-(2-pyridin-2-ylethynyl)benzoyl]-1-phenylpiperazin-2-one
SMILESCOc1ccc(C(=O)N2CCN(c3ccccc3)C(=O)C2)cc1C#Cc1ccccn1
InChIInChI=1S/C25H21N3O3/c1-31-23-13-11-20(17-19(23)10-12-21-7-5-6-14-26-21)25(30)27-15-16-28(24(29)18-27)22-8-3-2-4-9-22/h2-9,11,13-14,17H,15-16,18H2,1H3
InChIKeyLIAQNHRMMJQXMY-UHFFFAOYSA-N
XLogP2.98
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.98
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

(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 46945207
1-[(3-chlorophenyl)methyl]-4-[4-methoxy-3-(2-pyridin-2-ylethynyl)benzoyl]piperazin-2-one
CID 69001499
[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-(4-pyrimidin-4-ylpiperazin-1-yl)methanone
CID 53317269
[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 46946002
(5-bromo-1,3-dihydroisoindol-2-yl)-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 46945590
(4-fluoro-1,3-dihydroisoindol-2-yl)-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 46945593
[4-(4-chlorophthalazin-1-yl)piperazin-1-yl]-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 87649884
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 69001308
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 44515711
6-[4-[4-methoxy-3-(2-pyridin-2-ylethynyl)benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 69003377
[4-methoxy-3-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 53323847
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 69037363

Frequently Asked Questions

What is the IUPAC name of 4-[4-methoxy-3-(2-pyridin-2-ylethynyl)benzoyl]-1-phenylpiperazin-2-one?
The IUPAC name of 4-[4-methoxy-3-(2-pyridin-2-ylethynyl)benzoyl]-1-phenylpiperazin-2-one (CID 69001288) is 4-[4-methoxy-3-(2-pyridin-2-ylethynyl)benzoyl]-1-phenylpiperazin-2-one.
What is the SMILES notation for 4-[4-methoxy-3-(2-pyridin-2-ylethynyl)benzoyl]-1-phenylpiperazin-2-one?
The canonical SMILES for 4-[4-methoxy-3-(2-pyridin-2-ylethynyl)benzoyl]-1-phenylpiperazin-2-one is COc1ccc(C(=O)N2CCN(c3ccccc3)C(=O)C2)cc1C#Cc1ccccn1.
What is the InChIKey of 4-[4-methoxy-3-(2-pyridin-2-ylethynyl)benzoyl]-1-phenylpiperazin-2-one?
The InChIKey is LIAQNHRMMJQXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3/c1-31-23-13-11-20(17-19(23)10-12-21-7-5-6-14-26-21)25(30)27-15-16-28(24(29)18-27)22-8-3-2-4-9-22/h2-9,11,13-14,17H,15-16,18H2,1H3.
What are the key properties of 4-[4-methoxy-3-(2-pyridin-2-ylethynyl)benzoyl]-1-phenylpiperazin-2-one?
4-[4-methoxy-3-(2-pyridin-2-ylethynyl)benzoyl]-1-phenylpiperazin-2-one has a molecular weight of 411.46 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methoxy-3-(2-pyridin-2-ylethynyl)benzoyl]-1-phenylpiperazin-2-one is sourced from PubChem (CID 69001288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).