2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]propan-1-one

C20H27N5O — CID 120879116

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]propan-1-one
SMILESCC(C(=O)N1CCNCC1c1nccn1C)N1CCc2ccccc2C1
InChIInChI=1S/C20H27N5O/c1-15(24-10-7-16-5-3-4-6-17(16)14-24)20(26)25-12-8-21-13-18(25)19-22-9-11-23(19)2/h3-6,9,11,15,18,21H,7-8,10,12-14H2,1-2H3
InChIKeyQKAUOQDVMDARFV-UHFFFAOYSA-N
MW353.47 g/mol
LogP1.34
Rot. Bonds3

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]propan-1-one

2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]propan-1-one (PubChem CID 120879116) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]propan-1-one
PubChem CID120879116
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]propan-1-one
SMILESCC(C(=O)N1CCNCC1c1nccn1C)N1CCc2ccccc2C1
InChIInChI=1S/C20H27N5O/c1-15(24-10-7-16-5-3-4-6-17(16)14-24)20(26)25-12-8-21-13-18(25)19-22-9-11-23(19)2/h3-6,9,11,15,18,21H,7-8,10,12-14H2,1-2H3
InChIKeyQKAUOQDVMDARFV-UHFFFAOYSA-N
XLogP1.34
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 97125171
1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one;hydrochloride
CID 120877675
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone;hydrochloride
CID 120871104
2-methyl-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-methylsulfanylpropan-1-one;hydrochloride
CID 120880079
2-(1-benzofuran-2-yl)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]propan-1-one
CID 120879558
1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-phenylbutan-1-one
CID 120880922
1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one
CID 120879580
2-(2,3-dichlorophenoxy)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]propan-1-one
CID 120879660
2-(5-chlorothiophen-2-yl)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]propan-1-one;hydrochloride
CID 120878687
[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(4-methylquinolin-3-yl)methanone
CID 120877926
[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(1-methylpyrrol-2-yl)methanone;hydrochloride
CID 120879273
2-(diethylamino)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]butan-1-one
CID 120880014

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]propan-1-one (CID 120879116) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]propan-1-one is CC(C(=O)N1CCNCC1c1nccn1C)N1CCc2ccccc2C1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]propan-1-one?
The InChIKey is QKAUOQDVMDARFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O/c1-15(24-10-7-16-5-3-4-6-17(16)14-24)20(26)25-12-8-21-13-18(25)19-22-9-11-23(19)2/h3-6,9,11,15,18,21H,7-8,10,12-14H2,1-2H3.
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]propan-1-one?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]propan-1-one has a molecular weight of 353.47 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 120879116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).