2-[(2R)-4-(isoquinolin-5-ylmethyl)-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol

C21H29N3O — CID 98570930

IUPAC2-[(2R)-4-(isoquinolin-5-ylmethyl)-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol
SMILESCC(C)=CCN1CCN(Cc2cccc3cnccc23)C[C@H]1CCO
InChIInChI=1S/C21H29N3O/c1-17(2)7-10-24-12-11-23(16-20(24)8-13-25)15-19-5-3-4-18-14-22-9-6-21(18)19/h3-7,9,14,20,25H,8,10-13,15-16H2,1-2H3/t20-/m1/s1
InChIKeyLOIIRFMZRREDFD-HXUWFJFHSA-N
MW339.48 g/mol
LogP3.07
Rot. Bonds6

About 2-[(2R)-4-(isoquinolin-5-ylmethyl)-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol

2-[(2R)-4-(isoquinolin-5-ylmethyl)-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol (PubChem CID 98570930) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is 2-[(2R)-4-(isoquinolin-5-ylmethyl)-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2R)-4-(isoquinolin-5-ylmethyl)-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol
PubChem CID98570930
Molecular FormulaC21H29N3O
Molecular Weight339.48 g/mol
Exact Mass339.23
IUPAC Name2-[(2R)-4-(isoquinolin-5-ylmethyl)-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol
SMILESCC(C)=CCN1CCN(Cc2cccc3cnccc23)C[C@H]1CCO
InChIInChI=1S/C21H29N3O/c1-17(2)7-10-24-12-11-23(16-20(24)8-13-25)15-19-5-3-4-18-14-22-9-6-21(18)19/h3-7,9,14,20,25H,8,10-13,15-16H2,1-2H3/t20-/m1/s1
InChIKeyLOIIRFMZRREDFD-HXUWFJFHSA-N
XLogP3.07
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(2R)-4-(isoquinolin-5-ylmethyl)-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol with MolForge

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Related Compounds

2-[4-(isoquinolin-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 45238989
2-[4-[(3-fluorophenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol
CID 45221119
1-[3-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbut-2-enyl)piperazin-1-yl]methyl]phenyl]ethanone
CID 30722188
2-[1-(3-methylbut-2-enyl)-4-[(2-methyl-4-pyrazol-1-ylphenyl)methyl]piperazin-2-yl]ethanol
CID 45244168
2-[(2S)-4-[(3,5-difluorophenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol
CID 29029362
2-[1-(3-methylbut-2-enyl)-4-[(5-methyl-2-pyrazol-1-ylphenyl)methyl]piperazin-2-yl]ethanol
CID 45197047
2-[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol
CID 45226674
2-[4-[(1-methylbenzimidazol-2-yl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol
CID 45246655
5-[[(3S)-3-methylpiperazin-1-yl]methyl]isoquinoline
CID 24954893
(3S)-1-(isoquinolin-5-ylmethyl)piperidine-3-carboxylic acid
CID 125437616
2-[(2S)-1-(3-methylbut-2-enyl)-4-[(4-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol
CID 51627016
2-[(2S)-1-cyclopentyl-4-(naphthalen-1-ylmethyl)piperazin-2-yl]ethanol
CID 29215594

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-(isoquinolin-5-ylmethyl)-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol?
The IUPAC name of 2-[(2R)-4-(isoquinolin-5-ylmethyl)-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol (CID 98570930) is 2-[(2R)-4-(isoquinolin-5-ylmethyl)-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[(2R)-4-(isoquinolin-5-ylmethyl)-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol?
The canonical SMILES for 2-[(2R)-4-(isoquinolin-5-ylmethyl)-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol is CC(C)=CCN1CCN(Cc2cccc3cnccc23)C[C@H]1CCO.
What is the InChIKey of 2-[(2R)-4-(isoquinolin-5-ylmethyl)-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol?
The InChIKey is LOIIRFMZRREDFD-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H29N3O/c1-17(2)7-10-24-12-11-23(16-20(24)8-13-25)15-19-5-3-4-18-14-22-9-6-21(18)19/h3-7,9,14,20,25H,8,10-13,15-16H2,1-2H3/t20-/m1/s1.
What are the key properties of 2-[(2R)-4-(isoquinolin-5-ylmethyl)-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol?
2-[(2R)-4-(isoquinolin-5-ylmethyl)-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol has a molecular weight of 339.48 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-4-(isoquinolin-5-ylmethyl)-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol is sourced from PubChem (CID 98570930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).