2-(4-chlorophenoxy)-1-[8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C22H26ClN3O2 — CID 11304122

IUPAC2-(4-chlorophenoxy)-1-[8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCN1CCN(c2cccc3c2CN(C(=O)COc2ccc(Cl)cc2)CC3)CC1
InChIInChI=1S/C22H26ClN3O2/c1-24-11-13-25(14-12-24)21-4-2-3-17-9-10-26(15-20(17)21)22(27)16-28-19-7-5-18(23)6-8-19/h2-8H,9-16H2,1H3
InChIKeyWMLUBVMSMVVVDF-UHFFFAOYSA-N
MW399.92 g/mol
LogP3.06
Rot. Bonds4

About 2-(4-chlorophenoxy)-1-[8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2-(4-chlorophenoxy)-1-[8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 11304122) has the molecular formula C22H26ClN3O2 and a molecular weight of 399.92 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-[8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-[8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID11304122
Molecular FormulaC22H26ClN3O2
Molecular Weight399.92 g/mol
Exact Mass399.17
IUPAC Name2-(4-chlorophenoxy)-1-[8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCN1CCN(c2cccc3c2CN(C(=O)COc2ccc(Cl)cc2)CC3)CC1
InChIInChI=1S/C22H26ClN3O2/c1-24-11-13-25(14-12-24)21-4-2-3-17-9-10-26(15-20(17)21)22(27)16-28-19-7-5-18(23)6-8-19/h2-8H,9-16H2,1H3
InChIKeyWMLUBVMSMVVVDF-UHFFFAOYSA-N
XLogP3.06
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(4-chlorophenoxy)-1-[8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone with MolForge

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Related Compounds

methyl 2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]benzoate
CID 113078382
2-(4-chlorophenoxy)-1-(9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl)ethanone
CID 113089964
2-[4-(4-chlorobenzoyl)phenoxy]-1-(2,3-dihydroindol-1-yl)ethanone
CID 7919205
2-(4-chlorophenoxy)-1-(4-cyclopropylidenepiperidin-1-yl)ethanone
CID 121186881
1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone
CID 108536476
2-(4-chlorophenoxy)-1-[(5S)-5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
CID 97261390
2-(4-chlorophenoxy)-1-(5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
CID 75449991
1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-2-methoxyethanone
CID 108547312
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-hydroxypropan-2-yl)phenoxy]ethanone
CID 110006176
[8-(4-methylpiperazin-1-yl)naphthalen-2-yl] 4-chlorobenzoate
CID 18967509
1-(3-amino-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)-2-(4-chlorophenoxy)ethanone
CID 84579523
2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 110397190

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-[8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2-(4-chlorophenoxy)-1-[8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 11304122) is 2-(4-chlorophenoxy)-1-[8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-[8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenoxy)-1-[8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is CN1CCN(c2cccc3c2CN(C(=O)COc2ccc(Cl)cc2)CC3)CC1.
What is the InChIKey of 2-(4-chlorophenoxy)-1-[8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is WMLUBVMSMVVVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O2/c1-24-11-13-25(14-12-24)21-4-2-3-17-9-10-26(15-20(17)21)22(27)16-28-19-7-5-18(23)6-8-19/h2-8H,9-16H2,1H3.
What are the key properties of 2-(4-chlorophenoxy)-1-[8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2-(4-chlorophenoxy)-1-[8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 399.92 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-[8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 11304122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).