2-cyclopentyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethanone

C27H32FN3O2 — CID 46024080

IUPAC2-cyclopentyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethanone
SMILESO=C(c1ccc(F)cc1)N1CCN(C(C(=O)N2CCc3ccccc3C2)C2CCCC2)CC1
InChIInChI=1S/C27H32FN3O2/c28-24-11-9-22(10-12-24)26(32)30-17-15-29(16-18-30)25(21-6-2-3-7-21)27(33)31-14-13-20-5-1-4-8-23(20)19-31/h1,4-5,8-12,21,25H,2-3,6-7,13-19H2
InChIKeyPCUOXWFJZKQVRM-UHFFFAOYSA-N
MW449.57 g/mol
LogP3.73
Rot. Bonds4

About 2-cyclopentyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethanone

2-cyclopentyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethanone (PubChem CID 46024080) has the molecular formula C27H32FN3O2 and a molecular weight of 449.57 g/mol. Its IUPAC name is 2-cyclopentyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-cyclopentyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethanone
PubChem CID46024080
Molecular FormulaC27H32FN3O2
Molecular Weight449.57 g/mol
Exact Mass449.25
IUPAC Name2-cyclopentyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethanone
SMILESO=C(c1ccc(F)cc1)N1CCN(C(C(=O)N2CCc3ccccc3C2)C2CCCC2)CC1
InChIInChI=1S/C27H32FN3O2/c28-24-11-9-22(10-12-24)26(32)30-17-15-29(16-18-30)25(21-6-2-3-7-21)27(33)31-14-13-20-5-1-4-8-23(20)19-31/h1,4-5,8-12,21,25H,2-3,6-7,13-19H2
InChIKeyPCUOXWFJZKQVRM-UHFFFAOYSA-N
XLogP3.73
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-cyclopentyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethanone with MolForge

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Related Compounds

2-cyclopentyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]ethanone
CID 46024083
1-[4-[1-cyclopentyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperazin-1-yl]propan-1-one
CID 24719869
1-[4-[(1R)-1-cyclopentyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperazin-1-yl]propan-1-one
CID 93208504
2-cyclopentyl-2-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-morpholin-4-ylethanone
CID 42842288
(2R)-2-(4-benzoylpiperazin-1-yl)-2-cyclopentyl-N-(4-fluorophenyl)acetamide
CID 93221614
N-benzyl-2-cyclopentyl-2-[4-(4-fluorobenzoyl)piperazin-1-yl]-N-methylacetamide
CID 42842361
1,3-dihydroisoindol-2-yl-(4-fluorophenyl)methanone
CID 62230828
2-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-cyclopentyl-1-piperidin-1-ylethanone
CID 46023982
(2S)-2-cyclopentyl-2-[4-(4-fluorobenzoyl)piperazin-1-yl]-N-(2-piperidin-1-ylethyl)acetamide
CID 93210274
1-(4-acetylpiperazin-1-yl)-2-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-cyclopentylethanone
CID 42842330
2-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-cyclopentyl-1-thiomorpholin-4-ylethanone
CID 46024160
2-cyclopentyl-N-(4-fluorophenyl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]acetamide
CID 46027386

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-cyclopentyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethanone (CID 46024080) is 2-cyclopentyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-cyclopentyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-cyclopentyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethanone is O=C(c1ccc(F)cc1)N1CCN(C(C(=O)N2CCc3ccccc3C2)C2CCCC2)CC1.
What is the InChIKey of 2-cyclopentyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethanone?
The InChIKey is PCUOXWFJZKQVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O2/c28-24-11-9-22(10-12-24)26(32)30-17-15-29(16-18-30)25(21-6-2-3-7-21)27(33)31-14-13-20-5-1-4-8-23(20)19-31/h1,4-5,8-12,21,25H,2-3,6-7,13-19H2.
What are the key properties of 2-cyclopentyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethanone?
2-cyclopentyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethanone has a molecular weight of 449.57 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 46024080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).