1-(4-cyclobutylpiperazin-1-yl)-2-(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C25H31N3O — CID 57420859

IUPAC1-(4-cyclobutylpiperazin-1-yl)-2-(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CN1CCc2cc(-c3ccccc3)ccc2C1)N1CCN(C2CCC2)CC1
InChIInChI=1S/C25H31N3O/c29-25(28-15-13-27(14-16-28)24-7-4-8-24)19-26-12-11-22-17-21(9-10-23(22)18-26)20-5-2-1-3-6-20/h1-3,5-6,9-10,17,24H,4,7-8,11-16,18-19H2
InChIKeyVFYMWRGALKFTJR-UHFFFAOYSA-N
MW389.54 g/mol
LogP3.41
Rot. Bonds4

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

1-(4-cyclobutylpiperazin-1-yl)-2-(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 57420859) has the molecular formula C25H31N3O and a molecular weight of 389.54 g/mol. Its IUPAC name is 1-(4-cyclobutylpiperazin-1-yl)-2-(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name1-(4-cyclobutylpiperazin-1-yl)-2-(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID57420859
Molecular FormulaC25H31N3O
Molecular Weight389.54 g/mol
Exact Mass389.25
IUPAC Name1-(4-cyclobutylpiperazin-1-yl)-2-(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CN1CCc2cc(-c3ccccc3)ccc2C1)N1CCN(C2CCC2)CC1
InChIInChI=1S/C25H31N3O/c29-25(28-15-13-27(14-16-28)24-7-4-8-24)19-26-12-11-22-17-21(9-10-23(22)18-26)20-5-2-1-3-6-20/h1-3,5-6,9-10,17,24H,4,7-8,11-16,18-19H2
InChIKeyVFYMWRGALKFTJR-UHFFFAOYSA-N
XLogP3.41
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

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-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 57420875
2-[6-(4-butylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
CID 57420912
1-(4-cyclopentylpiperazin-1-yl)-2-(6-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 57420853
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-(2,3-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 57421055
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-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 57420589
1-(4-cyclobutylpiperazin-1-yl)-2-[6-(3-hydroxy-5-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 143540739
1-(4-cyclobutylpiperazin-1-yl)-2-[6-[2-(hydrazinylmethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 71168151
2-[6-(5-chloro-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
CID 57421076
1-(4-cyclohexylpiperazin-1-yl)-2-[6-(4-methoxy-3-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 57420999

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclobutylpiperazin-1-yl)-2-(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 1-(4-cyclobutylpiperazin-1-yl)-2-(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 57420859) is 1-(4-cyclobutylpiperazin-1-yl)-2-(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 1-(4-cyclobutylpiperazin-1-yl)-2-(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 1-(4-cyclobutylpiperazin-1-yl)-2-(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is O=C(CN1CCc2cc(-c3ccccc3)ccc2C1)N1CCN(C2CCC2)CC1.
What is the InChIKey of 1-(4-cyclobutylpiperazin-1-yl)-2-(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is VFYMWRGALKFTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O/c29-25(28-15-13-27(14-16-28)24-7-4-8-24)19-26-12-11-22-17-21(9-10-23(22)18-26)20-5-2-1-3-6-20/h1-3,5-6,9-10,17,24H,4,7-8,11-16,18-19H2.
What are the key properties of 1-(4-cyclobutylpiperazin-1-yl)-2-(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
1-(4-cyclobutylpiperazin-1-yl)-2-(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 389.54 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclobutylpiperazin-1-yl)-2-(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 57420859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).