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

C27H34FN3O — CID 57420888

IUPAC1-(4-cyclopentylpiperazin-1-yl)-2-[6-(3-fluoro-4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCc1ccc(-c2ccc3c(c2)CCN(CC(=O)N2CCN(C4CCCC4)CC2)C3)cc1F
InChIInChI=1S/C27H34FN3O/c1-20-6-7-22(17-26(20)28)21-8-9-24-18-29(11-10-23(24)16-21)19-27(32)31-14-12-30(13-15-31)25-4-2-3-5-25/h6-9,16-17,25H,2-5,10-15,18-19H2,1H3
InChIKeyXMFRZMICMUBSAY-UHFFFAOYSA-N
MW435.59 g/mol
LogP4.25
Rot. Bonds4

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

1-(4-cyclopentylpiperazin-1-yl)-2-[6-(3-fluoro-4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 57420888) has the molecular formula C27H34FN3O and a molecular weight of 435.59 g/mol. Its IUPAC name is 1-(4-cyclopentylpiperazin-1-yl)-2-[6-(3-fluoro-4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name1-(4-cyclopentylpiperazin-1-yl)-2-[6-(3-fluoro-4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID57420888
Molecular FormulaC27H34FN3O
Molecular Weight435.59 g/mol
Exact Mass435.27
IUPAC Name1-(4-cyclopentylpiperazin-1-yl)-2-[6-(3-fluoro-4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCc1ccc(-c2ccc3c(c2)CCN(CC(=O)N2CCN(C4CCCC4)CC2)C3)cc1F
InChIInChI=1S/C27H34FN3O/c1-20-6-7-22(17-26(20)28)21-8-9-24-18-29(11-10-23(24)16-21)19-27(32)31-14-12-30(13-15-31)25-4-2-3-5-25/h6-9,16-17,25H,2-5,10-15,18-19H2,1H3
InChIKeyXMFRZMICMUBSAY-UHFFFAOYSA-N
XLogP4.25
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(4-cyclopentylpiperazin-1-yl)-2-[6-(3-fluoro-4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone with MolForge

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Related Compounds

1-(4-cyclopentylpiperazin-1-yl)-2-[6-(3-fluoro-4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 143540726
1-(4-cyclopentylpiperazin-1-yl)-2-(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 57420860
1-(4-cyclohexylpiperazin-1-yl)-2-[6-(4-methoxy-3-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 57420999
1-(4-cyclobutylpiperazin-1-yl)-2-(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 57420859
1-(4-cyclobutylpiperazin-1-yl)-2-[6-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 57420875
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-(2,3-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 57421055
1-(4-cyclopentylpiperazin-1-yl)-2-[6-(4-methoxy-2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 59463577
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
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-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 57420589

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclopentylpiperazin-1-yl)-2-[6-(3-fluoro-4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 1-(4-cyclopentylpiperazin-1-yl)-2-[6-(3-fluoro-4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 57420888) is 1-(4-cyclopentylpiperazin-1-yl)-2-[6-(3-fluoro-4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 1-(4-cyclopentylpiperazin-1-yl)-2-[6-(3-fluoro-4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 1-(4-cyclopentylpiperazin-1-yl)-2-[6-(3-fluoro-4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is Cc1ccc(-c2ccc3c(c2)CCN(CC(=O)N2CCN(C4CCCC4)CC2)C3)cc1F.
What is the InChIKey of 1-(4-cyclopentylpiperazin-1-yl)-2-[6-(3-fluoro-4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is XMFRZMICMUBSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN3O/c1-20-6-7-22(17-26(20)28)21-8-9-24-18-29(11-10-23(24)16-21)19-27(32)31-14-12-30(13-15-31)25-4-2-3-5-25/h6-9,16-17,25H,2-5,10-15,18-19H2,1H3.
What are the key properties of 1-(4-cyclopentylpiperazin-1-yl)-2-[6-(3-fluoro-4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
1-(4-cyclopentylpiperazin-1-yl)-2-[6-(3-fluoro-4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 435.59 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclopentylpiperazin-1-yl)-2-[6-(3-fluoro-4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 57420888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).