1-(7-piperazin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C15H21N3O — CID 28707370

IUPAC1-(7-piperazin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCC(=O)N1CCc2ccc(N3CCNCC3)cc2C1
InChIInChI=1S/C15H21N3O/c1-12(19)18-7-4-13-2-3-15(10-14(13)11-18)17-8-5-16-6-9-17/h2-3,10,16H,4-9,11H2,1H3
InChIKeyHVKXVIBTJVFLAY-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.00
Rot. Bonds1

About 1-(7-piperazin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

1-(7-piperazin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 28707370) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-(7-piperazin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name1-(7-piperazin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID28707370
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name1-(7-piperazin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCC(=O)N1CCc2ccc(N3CCNCC3)cc2C1
InChIInChI=1S/C15H21N3O/c1-12(19)18-7-4-13-2-3-15(10-14(13)11-18)17-8-5-16-6-9-17/h2-3,10,16H,4-9,11H2,1H3
InChIKeyHVKXVIBTJVFLAY-UHFFFAOYSA-N
XLogP1.00
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 16750376
1-(7-methylsulfinyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 23336529
1-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 6425473
1-(4-methoxyphenyl)piperazine;1-piperazin-1-ylethanone
CID 173297247
1-(5-piperazin-1-yl-2,3-dihydroindol-1-yl)butan-1-one
CID 28707300
1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 19375487
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-fluorobenzamide
CID 16942833
1-(2-amino-5-piperazin-1-ylphenyl)ethanone
CID 104612700
2-acetyl-3,4-dihydro-1H-isoquinoline-6-carbaldehyde
CID 53302222
1-[4-(1-acetyl-2,3-dihydroindol-5-yl)piperazin-1-yl]ethanone
CID 82537881
1-(8-amino-1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
CID 70564314
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,2,2-trifluoroacetamide
CID 10565105

Frequently Asked Questions

What is the IUPAC name of 1-(7-piperazin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 1-(7-piperazin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 28707370) is 1-(7-piperazin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 1-(7-piperazin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 1-(7-piperazin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is CC(=O)N1CCc2ccc(N3CCNCC3)cc2C1.
What is the InChIKey of 1-(7-piperazin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is HVKXVIBTJVFLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-12(19)18-7-4-13-2-3-15(10-14(13)11-18)17-8-5-16-6-9-17/h2-3,10,16H,4-9,11H2,1H3.
What are the key properties of 1-(7-piperazin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
1-(7-piperazin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 259.35 g/mol, XLogP of 1.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-piperazin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 28707370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).