1-[(3-chlorophenyl)methyl]-4-[4-methoxy-3-(2-pyridin-2-ylethynyl)benzoyl]piperazin-2-one

C26H22ClN3O3 — CID 69001499

IUPAC1-[(3-chlorophenyl)methyl]-4-[4-methoxy-3-(2-pyridin-2-ylethynyl)benzoyl]piperazin-2-one
SMILESCOc1ccc(C(=O)N2CCN(Cc3cccc(Cl)c3)C(=O)C2)cc1C#Cc1ccccn1
InChIInChI=1S/C26H22ClN3O3/c1-33-24-11-9-21(16-20(24)8-10-23-7-2-3-12-28-23)26(32)30-14-13-29(25(31)18-30)17-19-5-4-6-22(27)15-19/h2-7,9,11-12,15-16H,13-14,17-18H2,1H3
InChIKeyWDHGNAYSWATXGC-UHFFFAOYSA-N
MW459.93 g/mol
LogP3.63
Rot. Bonds4

About 1-[(3-chlorophenyl)methyl]-4-[4-methoxy-3-(2-pyridin-2-ylethynyl)benzoyl]piperazin-2-one

1-[(3-chlorophenyl)methyl]-4-[4-methoxy-3-(2-pyridin-2-ylethynyl)benzoyl]piperazin-2-one (PubChem CID 69001499) has the molecular formula C26H22ClN3O3 and a molecular weight of 459.93 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-4-[4-methoxy-3-(2-pyridin-2-ylethynyl)benzoyl]piperazin-2-one.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-4-[4-methoxy-3-(2-pyridin-2-ylethynyl)benzoyl]piperazin-2-one
PubChem CID69001499
Molecular FormulaC26H22ClN3O3
Molecular Weight459.93 g/mol
Exact Mass459.13
IUPAC Name1-[(3-chlorophenyl)methyl]-4-[4-methoxy-3-(2-pyridin-2-ylethynyl)benzoyl]piperazin-2-one
SMILESCOc1ccc(C(=O)N2CCN(Cc3cccc(Cl)c3)C(=O)C2)cc1C#Cc1ccccn1
InChIInChI=1S/C26H22ClN3O3/c1-33-24-11-9-21(16-20(24)8-10-23-7-2-3-12-28-23)26(32)30-14-13-29(25(31)18-30)17-19-5-4-6-22(27)15-19/h2-7,9,11-12,15-16H,13-14,17-18H2,1H3
InChIKeyWDHGNAYSWATXGC-UHFFFAOYSA-N
XLogP3.63
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 53.63
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

4-[4-methoxy-3-(2-pyridin-2-ylethynyl)benzoyl]-1-phenylpiperazin-2-one
CID 69001288
(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 46945207
[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-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
(4-fluoro-1,3-dihydroisoindol-2-yl)-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 46945593
(5-bromo-1,3-dihydroisoindol-2-yl)-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 46945590
1-benzyl-4-(4-methoxybenzoyl)piperazin-2-one
CID 145164386
(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-ethoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 46946792
[4-methoxy-3-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 53323847
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 44515711

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-4-[4-methoxy-3-(2-pyridin-2-ylethynyl)benzoyl]piperazin-2-one?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-4-[4-methoxy-3-(2-pyridin-2-ylethynyl)benzoyl]piperazin-2-one (CID 69001499) is 1-[(3-chlorophenyl)methyl]-4-[4-methoxy-3-(2-pyridin-2-ylethynyl)benzoyl]piperazin-2-one.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-4-[4-methoxy-3-(2-pyridin-2-ylethynyl)benzoyl]piperazin-2-one?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-4-[4-methoxy-3-(2-pyridin-2-ylethynyl)benzoyl]piperazin-2-one is COc1ccc(C(=O)N2CCN(Cc3cccc(Cl)c3)C(=O)C2)cc1C#Cc1ccccn1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-4-[4-methoxy-3-(2-pyridin-2-ylethynyl)benzoyl]piperazin-2-one?
The InChIKey is WDHGNAYSWATXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O3/c1-33-24-11-9-21(16-20(24)8-10-23-7-2-3-12-28-23)26(32)30-14-13-29(25(31)18-30)17-19-5-4-6-22(27)15-19/h2-7,9,11-12,15-16H,13-14,17-18H2,1H3.
What are the key properties of 1-[(3-chlorophenyl)methyl]-4-[4-methoxy-3-(2-pyridin-2-ylethynyl)benzoyl]piperazin-2-one?
1-[(3-chlorophenyl)methyl]-4-[4-methoxy-3-(2-pyridin-2-ylethynyl)benzoyl]piperazin-2-one has a molecular weight of 459.93 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-4-[4-methoxy-3-(2-pyridin-2-ylethynyl)benzoyl]piperazin-2-one is sourced from PubChem (CID 69001499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).