2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone

C23H24ClN3O2 — CID 17463588

IUPAC2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C23H24ClN3O2/c1-17(28)27-10-9-18-5-2-3-8-21(18)22(27)16-23(29)26-13-11-25(12-14-26)20-7-4-6-19(24)15-20/h2-10,15,22H,11-14,16H2,1H3
InChIKeyOUBVZMYUSNJMDS-UHFFFAOYSA-N
MW409.92 g/mol
LogP3.95
Rot. Bonds3

About 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone

2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone (PubChem CID 17463588) has the molecular formula C23H24ClN3O2 and a molecular weight of 409.92 g/mol. Its IUPAC name is 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
PubChem CID17463588
Molecular FormulaC23H24ClN3O2
Molecular Weight409.92 g/mol
Exact Mass409.16
IUPAC Name2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C23H24ClN3O2/c1-17(28)27-10-9-18-5-2-3-8-21(18)22(27)16-23(29)26-13-11-25(12-14-26)20-7-4-6-19(24)15-20/h2-10,15,22H,11-14,16H2,1H3
InChIKeyOUBVZMYUSNJMDS-UHFFFAOYSA-N
XLogP3.95
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 45352160
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone
CID 9092893
2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 45355105
1-(4-acetylpiperazin-1-yl)-3-[4-(3-chlorophenyl)piperazin-1-yl]propane-1,3-dione
CID 108944892
2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 134012442
(5S)-5-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 9208409
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 134059598
1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]ethanone
CID 94486974
N-tert-butyl-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 113166120
2-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195744
2-(2-acetyl-1H-isoquinolin-1-yl)-N-pentan-3-ylacetamide
CID 134044607
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941987

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone (CID 17463588) is 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone is CC(=O)N1C=Cc2ccccc2C1CC(=O)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone?
The InChIKey is OUBVZMYUSNJMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O2/c1-17(28)27-10-9-18-5-2-3-8-21(18)22(27)16-23(29)26-13-11-25(12-14-26)20-7-4-6-19(24)15-20/h2-10,15,22H,11-14,16H2,1H3.
What are the key properties of 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone?
2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone has a molecular weight of 409.92 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 17463588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).