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

C23H20N4O — CID 53319990

IUPAC[3-(2-pyridin-2-ylethynyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1cccc(C#Cc2ccccn2)c1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C23H20N4O/c28-23(27-16-14-26(15-17-27)22-9-2-4-13-25-22)20-7-5-6-19(18-20)10-11-21-8-1-3-12-24-21/h1-9,12-13,18H,14-17H2
InChIKeySKRSKXWMVPWLPO-UHFFFAOYSA-N
MW368.44 g/mol
LogP2.84
Rot. Bonds2

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

[3-(2-pyridin-2-ylethynyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (PubChem CID 53319990) has the molecular formula C23H20N4O and a molecular weight of 368.44 g/mol. Its IUPAC name is [3-(2-pyridin-2-ylethynyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-(2-pyridin-2-ylethynyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
PubChem CID53319990
Molecular FormulaC23H20N4O
Molecular Weight368.44 g/mol
Exact Mass368.16
IUPAC Name[3-(2-pyridin-2-ylethynyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1cccc(C#Cc2ccccn2)c1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C23H20N4O/c28-23(27-16-14-26(15-17-27)22-9-2-4-13-25-22)20-7-5-6-19(18-20)10-11-21-8-1-3-12-24-21/h1-9,12-13,18H,14-17H2
InChIKeySKRSKXWMVPWLPO-UHFFFAOYSA-N
XLogP2.84
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.84
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

BPKDi
CID 46901383
Imnopitant
CID 9808518
4-[(3-{[4-(Pyridin-2-yl)piperazin-1-yl]carbonyl}phenyl)methyl]-1,2-dihydrophthalazin-1-one
CID 25132613
13-Benzyl-2-ethyl-9-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470723
2-Ethyl-9-methyl-13-(2-phenylethyl)-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470725
2-Ethyl-9-methyl-13-(3-phenylpropyl)-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470726
5,11-Dihydro-11-ethyl-5-methyl-8-[2-(pyrid-4-yl)ethyl]-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one
CID 470729
2-Ethyl-9-methyl-13-[2-(pyridin-3-yl)ethyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470730
2-Ethyl-9-methyl-13-[2-(pyridin-2-yl)ethyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470731
2-Ethyl-9-methyl-13-[2-(4-methylphenyl)ethyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470734
2-Ethyl-9-methyl-13-[2-(3-methylphenyl)ethyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470735
2-Ethyl-9-methyl-13-[2-(2-methylphenyl)ethyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470736

Frequently Asked Questions

What is the IUPAC name of [3-(2-pyridin-2-ylethynyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [3-(2-pyridin-2-ylethynyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (CID 53319990) is [3-(2-pyridin-2-ylethynyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-(2-pyridin-2-ylethynyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [3-(2-pyridin-2-ylethynyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is O=C(c1cccc(C#Cc2ccccn2)c1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of [3-(2-pyridin-2-ylethynyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The InChIKey is SKRSKXWMVPWLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O/c28-23(27-16-14-26(15-17-27)22-9-2-4-13-25-22)20-7-5-6-19(18-20)10-11-21-8-1-3-12-24-21/h1-9,12-13,18H,14-17H2.
What are the key properties of [3-(2-pyridin-2-ylethynyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
[3-(2-pyridin-2-ylethynyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone has a molecular weight of 368.44 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-pyridin-2-ylethynyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 53319990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).