2-[6-(4-butylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone

C29H39N3O — CID 57420912

IUPAC2-[6-(4-butylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
SMILESCCCCc1ccc(-c2ccc3c(c2)CCN(CC(=O)N2CCN(C4CCC4)CC2)C3)cc1
InChIInChI=1S/C29H39N3O/c1-2-3-5-23-8-10-24(11-9-23)25-12-13-27-21-30(15-14-26(27)20-25)22-29(33)32-18-16-31(17-19-32)28-6-4-7-28/h8-13,20,28H,2-7,14-19,21-22H2,1H3
InChIKeyTVCYQRTUBNARMX-UHFFFAOYSA-N
MW445.65 g/mol
LogP4.75
Rot. Bonds7

About 2-[6-(4-butylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone

2-[6-(4-butylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone (PubChem CID 57420912) has the molecular formula C29H39N3O and a molecular weight of 445.65 g/mol. Its IUPAC name is 2-[6-(4-butylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[6-(4-butylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
PubChem CID57420912
Molecular FormulaC29H39N3O
Molecular Weight445.65 g/mol
Exact Mass445.31
IUPAC Name2-[6-(4-butylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
SMILESCCCCc1ccc(-c2ccc3c(c2)CCN(CC(=O)N2CCN(C4CCC4)CC2)C3)cc1
InChIInChI=1S/C29H39N3O/c1-2-3-5-23-8-10-24(11-9-23)25-12-13-27-21-30(15-14-26(27)20-25)22-29(33)32-18-16-31(17-19-32)28-6-4-7-28/h8-13,20,28H,2-7,14-19,21-22H2,1H3
InChIKeyTVCYQRTUBNARMX-UHFFFAOYSA-N
XLogP4.75
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.65
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[6-(4-butylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 57420860
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-(3-fluoro-4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 57420888
1-(4-cyclopentylpiperazin-1-yl)-2-(6-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 57420853
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-(3-fluoro-4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 143540726
1-(4-cyclobutylpiperazin-1-yl)-2-[6-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 57420875
1-(4-cyclobutylpiperazin-1-yl)-2-[6-[5-(methoxymethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 57421087
1-(4-cyclohexylpiperazin-1-yl)-2-[6-(4-methoxy-3-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 57420999
1-(4-cyclohexylpiperazin-1-yl)-2-[6-(6-methoxynaphthalen-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 57420968
1-(4-cyclopentylpiperazin-1-yl)-2-[6-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;ethene
CID 143540929

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-butylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[6-(4-butylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone (CID 57420912) is 2-[6-(4-butylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[6-(4-butylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[6-(4-butylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone is CCCCc1ccc(-c2ccc3c(c2)CCN(CC(=O)N2CCN(C4CCC4)CC2)C3)cc1.
What is the InChIKey of 2-[6-(4-butylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone?
The InChIKey is TVCYQRTUBNARMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O/c1-2-3-5-23-8-10-24(11-9-23)25-12-13-27-21-30(15-14-26(27)20-25)22-29(33)32-18-16-31(17-19-32)28-6-4-7-28/h8-13,20,28H,2-7,14-19,21-22H2,1H3.
What are the key properties of 2-[6-(4-butylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone?
2-[6-(4-butylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone has a molecular weight of 445.65 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-butylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone is sourced from PubChem (CID 57420912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).