isoquinolin-1-yl-[2-(4-methoxyphenyl)piperazin-1-yl]methanone

C21H21N3O2 — CID 110109418

IUPACisoquinolin-1-yl-[2-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(C2CNCCN2C(=O)c2nccc3ccccc23)cc1
InChIInChI=1S/C21H21N3O2/c1-26-17-8-6-16(7-9-17)19-14-22-12-13-24(19)21(25)20-18-5-3-2-4-15(18)10-11-23-20/h2-11,19,22H,12-14H2,1H3
InChIKeyHSMPGWVIXHOPSS-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.03
Rot. Bonds3

About isoquinolin-1-yl-[2-(4-methoxyphenyl)piperazin-1-yl]methanone

isoquinolin-1-yl-[2-(4-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 110109418) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is isoquinolin-1-yl-[2-(4-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Nameisoquinolin-1-yl-[2-(4-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID110109418
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Nameisoquinolin-1-yl-[2-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(C2CNCCN2C(=O)c2nccc3ccccc23)cc1
InChIInChI=1S/C21H21N3O2/c1-26-17-8-6-16(7-9-17)19-14-22-12-13-24(19)21(25)20-18-5-3-2-4-15(18)10-11-23-20/h2-11,19,22H,12-14H2,1H3
InChIKeyHSMPGWVIXHOPSS-UHFFFAOYSA-N
XLogP3.03
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-cyclopropylpyrimidin-5-yl)-[(2R)-2-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 124978298
(1,3-dimethylpyrazol-4-yl)-[(2S)-2-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 124941836
2-(4-methoxyphenyl)-1-(2-phenylpiperazin-1-yl)ethanone
CID 110109133
3-(2-fluorophenyl)-1-[2-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 110109408
1-[(2R)-2-(4-methoxyphenyl)piperazin-1-yl]-2-pyrrolidin-1-ylethanone
CID 124940745
1-[(2R)-2-(4-methoxyphenyl)piperazin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 124958227
[2-(4-methoxyphenyl)piperazin-1-yl]-(1-propylpyrazol-3-yl)methanone
CID 110109389
3-[2-[2-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 110109396
3-(2-ethylimidazol-1-yl)-1-[2-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 110109410
[2-(4-ethylphenyl)piperazin-1-yl]-(1H-indazol-3-yl)methanone;hydrochloride
CID 120741702
1-[4-[(2S)-2-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 125005845
[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120730375

Frequently Asked Questions

What is the IUPAC name of isoquinolin-1-yl-[2-(4-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of isoquinolin-1-yl-[2-(4-methoxyphenyl)piperazin-1-yl]methanone (CID 110109418) is isoquinolin-1-yl-[2-(4-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for isoquinolin-1-yl-[2-(4-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for isoquinolin-1-yl-[2-(4-methoxyphenyl)piperazin-1-yl]methanone is COc1ccc(C2CNCCN2C(=O)c2nccc3ccccc23)cc1.
What is the InChIKey of isoquinolin-1-yl-[2-(4-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is HSMPGWVIXHOPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-26-17-8-6-16(7-9-17)19-14-22-12-13-24(19)21(25)20-18-5-3-2-4-15(18)10-11-23-20/h2-11,19,22H,12-14H2,1H3.
What are the key properties of isoquinolin-1-yl-[2-(4-methoxyphenyl)piperazin-1-yl]methanone?
isoquinolin-1-yl-[2-(4-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 347.42 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinolin-1-yl-[2-(4-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 110109418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).