1-[4-(4-isoquinolin-6-ylbenzoyl)piperazin-1-yl]ethanone

C22H21N3O2 — CID 86267920

IUPAC1-[4-(4-isoquinolin-6-ylbenzoyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2ccc(-c3ccc4cnccc4c3)cc2)CC1
InChIInChI=1S/C22H21N3O2/c1-16(26)24-10-12-25(13-11-24)22(27)18-4-2-17(3-5-18)19-6-7-21-15-23-9-8-20(21)14-19/h2-9,14-15H,10-13H2,1H3
InChIKeyGUCMCKIJBZQYPA-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.21
Rot. Bonds2

About 1-[4-(4-isoquinolin-6-ylbenzoyl)piperazin-1-yl]ethanone

1-[4-(4-isoquinolin-6-ylbenzoyl)piperazin-1-yl]ethanone (PubChem CID 86267920) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 1-[4-(4-isoquinolin-6-ylbenzoyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-isoquinolin-6-ylbenzoyl)piperazin-1-yl]ethanone
PubChem CID86267920
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name1-[4-(4-isoquinolin-6-ylbenzoyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2ccc(-c3ccc4cnccc4c3)cc2)CC1
InChIInChI=1S/C22H21N3O2/c1-16(26)24-10-12-25(13-11-24)22(27)18-4-2-17(3-5-18)19-6-7-21-15-23-9-8-20(21)14-19/h2-9,14-15H,10-13H2,1H3
InChIKeyGUCMCKIJBZQYPA-UHFFFAOYSA-N
XLogP3.21
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-isoquinolin-6-ylbenzoyl)piperazin-1-yl]butan-1-one
CID 86268139
isoquinolin-6-yl(piperazin-1-yl)methanone
CID 110485113
1,4-diazepan-1-yl(isoquinolin-6-yl)methanone
CID 110485142
[(2R,5S)-2,5-dimethyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-(4-isoquinolin-6-ylphenyl)methanone
CID 157133217
(4-aminopiperidin-1-yl)-[4-(3-isoquinolin-6-ylimidazo[1,2-a]pyrazin-6-yl)phenyl]methanone
CID 164616357
(4-methylphenyl)-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798290
[4-(3-amino-4-pyridinyl)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 90205745
isoquinoline-6-carboxamide;hydrochloride
CID 143697890
1-[4-(3-phenylbenzoyl)piperazin-1-yl]ethanone
CID 110755413
[4-(3-aminoisoquinolin-6-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 118621612
isoquinoline-7-carboxylic acid
CID 18468721
1-[4-(4-bromobenzoyl)piperazin-1-yl]ethanone
CID 23145474

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-isoquinolin-6-ylbenzoyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(4-isoquinolin-6-ylbenzoyl)piperazin-1-yl]ethanone (CID 86267920) is 1-[4-(4-isoquinolin-6-ylbenzoyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-isoquinolin-6-ylbenzoyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-isoquinolin-6-ylbenzoyl)piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2ccc(-c3ccc4cnccc4c3)cc2)CC1.
What is the InChIKey of 1-[4-(4-isoquinolin-6-ylbenzoyl)piperazin-1-yl]ethanone?
The InChIKey is GUCMCKIJBZQYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-16(26)24-10-12-25(13-11-24)22(27)18-4-2-17(3-5-18)19-6-7-21-15-23-9-8-20(21)14-19/h2-9,14-15H,10-13H2,1H3.
What are the key properties of 1-[4-(4-isoquinolin-6-ylbenzoyl)piperazin-1-yl]ethanone?
1-[4-(4-isoquinolin-6-ylbenzoyl)piperazin-1-yl]ethanone has a molecular weight of 359.43 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-isoquinolin-6-ylbenzoyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 86267920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).