1-(4-cyclopentylpiperazin-1-yl)-2-[6-(3-fluoro-4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C26H32FN3O2 — CID 143540726

IUPAC1-(4-cyclopentylpiperazin-1-yl)-2-[6-(3-fluoro-4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESO=C(CN1CCc2cc(-c3ccc(O)c(F)c3)ccc2C1)N1CCN(C2CCCC2)CC1
InChIInChI=1S/C26H32FN3O2/c27-24-16-20(7-8-25(24)31)19-5-6-22-17-28(10-9-21(22)15-19)18-26(32)30-13-11-29(12-14-30)23-3-1-2-4-23/h5-8,15-16,23,31H,1-4,9-14,17-18H2
InChIKeyQCDICFLIVSTCAG-UHFFFAOYSA-N
MW437.56 g/mol
LogP3.64
Rot. Bonds4

About 1-(4-cyclopentylpiperazin-1-yl)-2-[6-(3-fluoro-4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

1-(4-cyclopentylpiperazin-1-yl)-2-[6-(3-fluoro-4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 143540726) has the molecular formula C26H32FN3O2 and a molecular weight of 437.56 g/mol. Its IUPAC name is 1-(4-cyclopentylpiperazin-1-yl)-2-[6-(3-fluoro-4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name1-(4-cyclopentylpiperazin-1-yl)-2-[6-(3-fluoro-4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID143540726
Molecular FormulaC26H32FN3O2
Molecular Weight437.56 g/mol
Exact Mass437.25
IUPAC Name1-(4-cyclopentylpiperazin-1-yl)-2-[6-(3-fluoro-4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESO=C(CN1CCc2cc(-c3ccc(O)c(F)c3)ccc2C1)N1CCN(C2CCCC2)CC1
InChIInChI=1S/C26H32FN3O2/c27-24-16-20(7-8-25(24)31)19-5-6-22-17-28(10-9-21(22)15-19)18-26(32)30-13-11-29(12-14-30)23-3-1-2-4-23/h5-8,15-16,23,31H,1-4,9-14,17-18H2
InChIKeyQCDICFLIVSTCAG-UHFFFAOYSA-N
XLogP3.64
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclopentylpiperazin-1-yl)-2-[6-(3-fluoro-4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 1-(4-cyclopentylpiperazin-1-yl)-2-[6-(3-fluoro-4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 143540726) is 1-(4-cyclopentylpiperazin-1-yl)-2-[6-(3-fluoro-4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 1-(4-cyclopentylpiperazin-1-yl)-2-[6-(3-fluoro-4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 1-(4-cyclopentylpiperazin-1-yl)-2-[6-(3-fluoro-4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is O=C(CN1CCc2cc(-c3ccc(O)c(F)c3)ccc2C1)N1CCN(C2CCCC2)CC1.
What is the InChIKey of 1-(4-cyclopentylpiperazin-1-yl)-2-[6-(3-fluoro-4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is QCDICFLIVSTCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN3O2/c27-24-16-20(7-8-25(24)31)19-5-6-22-17-28(10-9-21(22)15-19)18-26(32)30-13-11-29(12-14-30)23-3-1-2-4-23/h5-8,15-16,23,31H,1-4,9-14,17-18H2.
What are the key properties of 1-(4-cyclopentylpiperazin-1-yl)-2-[6-(3-fluoro-4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
1-(4-cyclopentylpiperazin-1-yl)-2-[6-(3-fluoro-4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 437.56 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclopentylpiperazin-1-yl)-2-[6-(3-fluoro-4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 143540726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).