2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]ethanone

C22H24Cl2N4O2 — CID 55808617

IUPAC2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCc2ccccc2C1CC(=O)N1CCN(c2ncc(Cl)cc2Cl)CC1
InChIInChI=1S/C22H24Cl2N4O2/c1-15(29)28-7-6-16-4-2-3-5-18(16)20(28)13-21(30)26-8-10-27(11-9-26)22-19(24)12-17(23)14-25-22/h2-5,12,14,20H,6-11,13H2,1H3
InChIKeyYFYRWQLKDKIISN-UHFFFAOYSA-N
MW447.37 g/mol
LogP3.57
Rot. Bonds3

About 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]ethanone

2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]ethanone (PubChem CID 55808617) has the molecular formula C22H24Cl2N4O2 and a molecular weight of 447.37 g/mol. Its IUPAC name is 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]ethanone
PubChem CID55808617
Molecular FormulaC22H24Cl2N4O2
Molecular Weight447.37 g/mol
Exact Mass446.13
IUPAC Name2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCc2ccccc2C1CC(=O)N1CCN(c2ncc(Cl)cc2Cl)CC1
InChIInChI=1S/C22H24Cl2N4O2/c1-15(29)28-7-6-16-4-2-3-5-18(16)20(28)13-21(30)26-8-10-27(11-9-26)22-19(24)12-17(23)14-25-22/h2-5,12,14,20H,6-11,13H2,1H3
InChIKeyYFYRWQLKDKIISN-UHFFFAOYSA-N
XLogP3.57
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.37
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 134008540
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-(4-methylpiperidin-1-yl)ethanone
CID 134044511
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-(adamantane-1-carbonyl)piperazin-1-yl]ethanone
CID 55473938
1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]ethanone
CID 2480749
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 55413913
2-[[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-methylamino]acetic acid
CID 119906280
1-[4-(3,5-dichloro-2-pyridinyl)-1,4-diazepan-1-yl]ethanone
CID 166604874
1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-3-phenylbutan-1-one
CID 87006631
3-amino-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]butan-1-one
CID 119844408
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone
CID 75463643
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 55435056
(3S)-1-[2-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124681473

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]ethanone (CID 55808617) is 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]ethanone is CC(=O)N1CCc2ccccc2C1CC(=O)N1CCN(c2ncc(Cl)cc2Cl)CC1.
What is the InChIKey of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]ethanone?
The InChIKey is YFYRWQLKDKIISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N4O2/c1-15(29)28-7-6-16-4-2-3-5-18(16)20(28)13-21(30)26-8-10-27(11-9-26)22-19(24)12-17(23)14-25-22/h2-5,12,14,20H,6-11,13H2,1H3.
What are the key properties of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]ethanone?
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]ethanone has a molecular weight of 447.37 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 55808617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).