2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-piperazin-1-ylpropan-1-one;hydrochloride

C16H24ClN3O — CID 119929241

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-piperazin-1-ylpropan-1-one;hydrochloride
SMILESCC(C(=O)N1CCNCC1)N1CCc2ccccc2C1.Cl
InChIInChI=1S/C16H23N3O.ClH/c1-13(16(20)18-10-7-17-8-11-18)19-9-6-14-4-2-3-5-15(14)12-19;/h2-5,13,17H,6-12H2,1H3;1H
InChIKeyXGCIHZILDACFNE-UHFFFAOYSA-N
MW309.84 g/mol
LogP1.29
Rot. Bonds2

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-piperazin-1-ylpropan-1-one;hydrochloride

2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-piperazin-1-ylpropan-1-one;hydrochloride (PubChem CID 119929241) has the molecular formula C16H24ClN3O and a molecular weight of 309.84 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-piperazin-1-ylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-piperazin-1-ylpropan-1-one;hydrochloride
PubChem CID119929241
Molecular FormulaC16H24ClN3O
Molecular Weight309.84 g/mol
Exact Mass309.16
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-piperazin-1-ylpropan-1-one;hydrochloride
SMILESCC(C(=O)N1CCNCC1)N1CCc2ccccc2C1.Cl
InChIInChI=1S/C16H23N3O.ClH/c1-13(16(20)18-10-7-17-8-11-18)19-9-6-14-4-2-3-5-15(14)12-19;/h2-5,13,17H,6-12H2,1H3;1H
InChIKeyXGCIHZILDACFNE-UHFFFAOYSA-N
XLogP1.29
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,4-diazepan-1-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;dihydrochloride
CID 119416321
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 119518791
1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]piperidine-4-carboxamide
CID 32719514
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 111561228
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-piperazin-1-ylethyl)propanamide
CID 119446966
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;dihydrochloride
CID 119485182
4-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-1-phenylpiperazin-2-one
CID 96574547
1-(3-aminopiperidin-1-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 119379398
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 119623462
methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 51886799
7-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 135988385
1-(4-acetylpiperazin-1-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one
CID 56819927

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-piperazin-1-ylpropan-1-one;hydrochloride?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-piperazin-1-ylpropan-1-one;hydrochloride (CID 119929241) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-piperazin-1-ylpropan-1-one;hydrochloride.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-piperazin-1-ylpropan-1-one;hydrochloride?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-piperazin-1-ylpropan-1-one;hydrochloride is CC(C(=O)N1CCNCC1)N1CCc2ccccc2C1.Cl.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-piperazin-1-ylpropan-1-one;hydrochloride?
The InChIKey is XGCIHZILDACFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O.ClH/c1-13(16(20)18-10-7-17-8-11-18)19-9-6-14-4-2-3-5-15(14)12-19;/h2-5,13,17H,6-12H2,1H3;1H.
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-piperazin-1-ylpropan-1-one;hydrochloride?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-piperazin-1-ylpropan-1-one;hydrochloride has a molecular weight of 309.84 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-piperazin-1-ylpropan-1-one;hydrochloride is sourced from PubChem (CID 119929241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).