2-[6-(3,5-dimethylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone

C26H35N3O — CID 57420919

IUPAC2-[6-(3,5-dimethylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
SMILESCc1cc(C)cc(-c2ccc3c(c2)CCN(CC(=O)N2CCN(C(C)C)CC2)C3)c1
InChIInChI=1S/C26H35N3O/c1-19(2)28-9-11-29(12-10-28)26(30)18-27-8-7-23-16-22(5-6-24(23)17-27)25-14-20(3)13-21(4)15-25/h5-6,13-16,19H,7-12,17-18H2,1-4H3
InChIKeyJSFWJIZBACYCHB-UHFFFAOYSA-N
MW405.59 g/mol
LogP3.88
Rot. Bonds4

About 2-[6-(3,5-dimethylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone

2-[6-(3,5-dimethylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone (PubChem CID 57420919) has the molecular formula C26H35N3O and a molecular weight of 405.59 g/mol. Its IUPAC name is 2-[6-(3,5-dimethylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[6-(3,5-dimethylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
PubChem CID57420919
Molecular FormulaC26H35N3O
Molecular Weight405.59 g/mol
Exact Mass405.28
IUPAC Name2-[6-(3,5-dimethylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
SMILESCc1cc(C)cc(-c2ccc3c(c2)CCN(CC(=O)N2CCN(C(C)C)CC2)C3)c1
InChIInChI=1S/C26H35N3O/c1-19(2)28-9-11-29(12-10-28)26(30)18-27-8-7-23-16-22(5-6-24(23)17-27)25-14-20(3)13-21(4)15-25/h5-6,13-16,19H,7-12,17-18H2,1-4H3
InChIKeyJSFWJIZBACYCHB-UHFFFAOYSA-N
XLogP3.88
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.59
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[6-(3,5-dimethylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone with MolForge

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Related Compounds

2-[6-(4-ethylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 57420923
2-[6-(4-butylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 57420915
1-(4-cyclopentylpiperazin-1-yl)-2-(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 57420860
1-(4-cyclobutylpiperazin-1-yl)-2-(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 57420859
1-(4-cyclopentylpiperazin-1-yl)-2-[6-(3-fluoro-4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 57420888
2-[6-(1-methylindol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-pentan-3-ylpiperazin-1-yl)ethanone
CID 71168152
1-(4-cyclohexylpiperazin-1-yl)-2-[6-(4-methoxy-3-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 57420999
1-(azetidin-1-yl)-2-(6-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 138530494
1-(4-cyclopentylpiperazin-1-yl)-2-[6-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;ethene
CID 143540929
1-(4-cyclobutylpiperazin-1-yl)-2-[6-(3-hydroxy-5-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 143540739
1-(4-cyclopentylpiperazin-1-yl)-2-(6-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 57420853
2-[6-(4-butylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
CID 57420912

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,5-dimethylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[6-(3,5-dimethylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone (CID 57420919) is 2-[6-(3,5-dimethylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[6-(3,5-dimethylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[6-(3,5-dimethylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone is Cc1cc(C)cc(-c2ccc3c(c2)CCN(CC(=O)N2CCN(C(C)C)CC2)C3)c1.
What is the InChIKey of 2-[6-(3,5-dimethylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone?
The InChIKey is JSFWJIZBACYCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O/c1-19(2)28-9-11-29(12-10-28)26(30)18-27-8-7-23-16-22(5-6-24(23)17-27)25-14-20(3)13-21(4)15-25/h5-6,13-16,19H,7-12,17-18H2,1-4H3.
What are the key properties of 2-[6-(3,5-dimethylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone?
2-[6-(3,5-dimethylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone has a molecular weight of 405.59 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3,5-dimethylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 57420919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).