[3-[2-(3-methoxyphenyl)ethynyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

C25H23N3O2 — CID 53318755

IUPAC[3-[2-(3-methoxyphenyl)ethynyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESCOc1cccc(C#Cc2cccc(C(=O)N3CCN(c4ccccn4)CC3)c2)c1
InChIInChI=1S/C25H23N3O2/c1-30-23-9-5-7-21(19-23)12-11-20-6-4-8-22(18-20)25(29)28-16-14-27(15-17-28)24-10-2-3-13-26-24/h2-10,13,18-19H,14-17H2,1H3
InChIKeyMIDALIZEHITHJZ-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.45
Rot. Bonds3

About [3-[2-(3-methoxyphenyl)ethynyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

[3-[2-(3-methoxyphenyl)ethynyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (PubChem CID 53318755) has the molecular formula C25H23N3O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is [3-[2-(3-methoxyphenyl)ethynyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-[2-(3-methoxyphenyl)ethynyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
PubChem CID53318755
Molecular FormulaC25H23N3O2
Molecular Weight397.48 g/mol
Exact Mass397.18
IUPAC Name[3-[2-(3-methoxyphenyl)ethynyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESCOc1cccc(C#Cc2cccc(C(=O)N3CCN(c4ccccn4)CC3)c2)c1
InChIInChI=1S/C25H23N3O2/c1-30-23-9-5-7-21(19-23)12-11-20-6-4-8-22(18-20)25(29)28-16-14-27(15-17-28)24-10-2-3-13-26-24/h2-10,13,18-19H,14-17H2,1H3
InChIKeyMIDALIZEHITHJZ-UHFFFAOYSA-N
XLogP3.45
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.45
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

Sonidegib
CID 24775005
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
1-(3,5-Dimethyl-4-methoxybenzoyl)-4-[3-[(1-methylethyl)amino]-2-pyridinyl]piperazine
CID 455376
Dipyridodiazepinone deriv. 57
CID 463577
3-methoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzamide
CID 10783358
3-Chloro-4-[4-(4-pyridin-2-yl-piperazin-1-yl)-butyl]-4H-benzo[f][1,4]oxazepin-5-one
CID 15490956
4-[6-amino-5-(6-methoxy-3-pyridyl)-3-pyridyl]-N,N-dimethyl-benzamide
CID 53312066
(3-Methoxy-phenyl)-(4-pyridin-2-yl-piperazin-1-yl)-methanone
CID 790124
1-(3,5-Dimethyl-4-methoxybenzoyl)-4-(3-ethylamino-2-pyridinyl)piperazine
CID 455375
4-(18F)fluoro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-methyl-N-pyridin-2-yl(18F)benzamide
CID 449647

Frequently Asked Questions

What is the IUPAC name of [3-[2-(3-methoxyphenyl)ethynyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [3-[2-(3-methoxyphenyl)ethynyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (CID 53318755) is [3-[2-(3-methoxyphenyl)ethynyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-[2-(3-methoxyphenyl)ethynyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [3-[2-(3-methoxyphenyl)ethynyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is COc1cccc(C#Cc2cccc(C(=O)N3CCN(c4ccccn4)CC3)c2)c1.
What is the InChIKey of [3-[2-(3-methoxyphenyl)ethynyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The InChIKey is MIDALIZEHITHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2/c1-30-23-9-5-7-21(19-23)12-11-20-6-4-8-22(18-20)25(29)28-16-14-27(15-17-28)24-10-2-3-13-26-24/h2-10,13,18-19H,14-17H2,1H3.
What are the key properties of [3-[2-(3-methoxyphenyl)ethynyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
[3-[2-(3-methoxyphenyl)ethynyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone has a molecular weight of 397.48 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(3-methoxyphenyl)ethynyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 53318755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).