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

C24H25N3O2 — CID 86268139

IUPAC1-[4-(4-isoquinolin-6-ylbenzoyl)piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(C(=O)c2ccc(-c3ccc4cnccc4c3)cc2)CC1
InChIInChI=1S/C24H25N3O2/c1-2-3-23(28)26-12-14-27(15-13-26)24(29)19-6-4-18(5-7-19)20-8-9-22-17-25-11-10-21(22)16-20/h4-11,16-17H,2-3,12-15H2,1H3
InChIKeyWMXONHBXIMKYDC-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.99
Rot. Bonds4

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

1-[4-(4-isoquinolin-6-ylbenzoyl)piperazin-1-yl]butan-1-one (PubChem CID 86268139) has the molecular formula C24H25N3O2 and a molecular weight of 387.48 g/mol. Its IUPAC name is 1-[4-(4-isoquinolin-6-ylbenzoyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-(4-isoquinolin-6-ylbenzoyl)piperazin-1-yl]butan-1-one
PubChem CID86268139
Molecular FormulaC24H25N3O2
Molecular Weight387.48 g/mol
Exact Mass387.19
IUPAC Name1-[4-(4-isoquinolin-6-ylbenzoyl)piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(C(=O)c2ccc(-c3ccc4cnccc4c3)cc2)CC1
InChIInChI=1S/C24H25N3O2/c1-2-3-23(28)26-12-14-27(15-13-26)24(29)19-6-4-18(5-7-19)20-8-9-22-17-25-11-10-21(22)16-20/h4-11,16-17H,2-3,12-15H2,1H3
InChIKeyWMXONHBXIMKYDC-UHFFFAOYSA-N
XLogP3.99
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-isoquinolin-6-ylbenzoyl)piperazin-1-yl]ethanone
CID 86267920
isoquinolin-6-yl(piperazin-1-yl)methanone
CID 110485113
1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 84550235
1-[4-(4-propan-2-ylsulfonylbenzoyl)piperazin-1-yl]butan-1-one
CID 110800070
1,4-diazepan-1-yl(isoquinolin-6-yl)methanone
CID 110485142
1-[4-[4-[(2-methylpropan-2-yl)oxy]benzoyl]piperazin-1-yl]butan-1-one
CID 110800010
1-[4-(4-propan-2-yloxybenzoyl)piperazin-1-yl]butan-1-one
CID 110800028
1-[4-(4-butylbenzoyl)piperazin-1-yl]butan-1-one
CID 110799985
[(2R,5S)-2,5-dimethyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-(4-isoquinolin-6-ylphenyl)methanone
CID 157133217
1-[4-(2,4-dimethylbenzoyl)piperazin-1-yl]butan-1-one
CID 110799984
1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]butan-1-one
CID 36869549
1-[4-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]piperidin-1-yl]butan-1-one
CID 87024437

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-isoquinolin-6-ylbenzoyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 1-[4-(4-isoquinolin-6-ylbenzoyl)piperazin-1-yl]butan-1-one (CID 86268139) is 1-[4-(4-isoquinolin-6-ylbenzoyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-(4-isoquinolin-6-ylbenzoyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-(4-isoquinolin-6-ylbenzoyl)piperazin-1-yl]butan-1-one is CCCC(=O)N1CCN(C(=O)c2ccc(-c3ccc4cnccc4c3)cc2)CC1.
What is the InChIKey of 1-[4-(4-isoquinolin-6-ylbenzoyl)piperazin-1-yl]butan-1-one?
The InChIKey is WMXONHBXIMKYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2/c1-2-3-23(28)26-12-14-27(15-13-26)24(29)19-6-4-18(5-7-19)20-8-9-22-17-25-11-10-21(22)16-20/h4-11,16-17H,2-3,12-15H2,1H3.
What are the key properties of 1-[4-(4-isoquinolin-6-ylbenzoyl)piperazin-1-yl]butan-1-one?
1-[4-(4-isoquinolin-6-ylbenzoyl)piperazin-1-yl]butan-1-one has a molecular weight of 387.48 g/mol, XLogP of 3.99, 4 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]butan-1-one is sourced from PubChem (CID 86268139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).