3-[4-ethyl-3-(hydroxymethyl)piperazin-1-yl]-2H-isoquinolin-1-one

C16H21N3O2 — CID 22931194

IUPAC3-[4-ethyl-3-(hydroxymethyl)piperazin-1-yl]-2H-isoquinolin-1-one
SMILESCCN1CCN(c2cc3ccccc3c(=O)[nH]2)CC1CO
InChIInChI=1S/C16H21N3O2/c1-2-18-7-8-19(10-13(18)11-20)15-9-12-5-3-4-6-14(12)16(21)17-15/h3-6,9,13,20H,2,7-8,10-11H2,1H3,(H,17,21)
InChIKeyLDPKWDKEUBIVAV-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.03
Rot. Bonds3

About 3-[4-ethyl-3-(hydroxymethyl)piperazin-1-yl]-2H-isoquinolin-1-one

3-[4-ethyl-3-(hydroxymethyl)piperazin-1-yl]-2H-isoquinolin-1-one (PubChem CID 22931194) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-[4-ethyl-3-(hydroxymethyl)piperazin-1-yl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[4-ethyl-3-(hydroxymethyl)piperazin-1-yl]-2H-isoquinolin-1-one
PubChem CID22931194
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name3-[4-ethyl-3-(hydroxymethyl)piperazin-1-yl]-2H-isoquinolin-1-one
SMILESCCN1CCN(c2cc3ccccc3c(=O)[nH]2)CC1CO
InChIInChI=1S/C16H21N3O2/c1-2-18-7-8-19(10-13(18)11-20)15-9-12-5-3-4-6-14(12)16(21)17-15/h3-6,9,13,20H,2,7-8,10-11H2,1H3,(H,17,21)
InChIKeyLDPKWDKEUBIVAV-UHFFFAOYSA-N
XLogP1.03
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(hydroxymethyl)-4-propylpiperazin-1-yl]-2H-isoquinolin-1-one
CID 22931250
3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2H-isoquinolin-1-one
CID 115314734
3-(4-propylpiperazin-1-yl)-2H-isoquinolin-1-one
CID 22931113
3-piperazin-1-yl-2H-isoquinolin-1-one
CID 54939199
2-[1-(1-oxo-2H-isoquinolin-3-yl)piperidin-3-yl]acetic acid
CID 62689067
3-[3-(methylamino)piperidin-1-yl]-2H-isoquinolin-1-one
CID 55084279
3-[(3R)-3-aminopiperidin-1-yl]-2H-isoquinolin-1-one
CID 102986196
3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2H-isoquinolin-1-one
CID 63310153
3-(2,5-diethylpiperazin-1-yl)-2H-isoquinolin-1-one
CID 64979150
3-ethyl-1-(1-oxo-2H-isoquinolin-3-yl)pyrrolidine-3-carboxylic acid
CID 63147110
3-[(4-benzyl-3-ethylpiperazin-1-yl)methyl]-2H-isoquinolin-1-one
CID 166226406
3-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-2H-isoquinolin-1-one
CID 115963904

Frequently Asked Questions

What is the IUPAC name of 3-[4-ethyl-3-(hydroxymethyl)piperazin-1-yl]-2H-isoquinolin-1-one?
The IUPAC name of 3-[4-ethyl-3-(hydroxymethyl)piperazin-1-yl]-2H-isoquinolin-1-one (CID 22931194) is 3-[4-ethyl-3-(hydroxymethyl)piperazin-1-yl]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-[4-ethyl-3-(hydroxymethyl)piperazin-1-yl]-2H-isoquinolin-1-one?
The canonical SMILES for 3-[4-ethyl-3-(hydroxymethyl)piperazin-1-yl]-2H-isoquinolin-1-one is CCN1CCN(c2cc3ccccc3c(=O)[nH]2)CC1CO.
What is the InChIKey of 3-[4-ethyl-3-(hydroxymethyl)piperazin-1-yl]-2H-isoquinolin-1-one?
The InChIKey is LDPKWDKEUBIVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-2-18-7-8-19(10-13(18)11-20)15-9-12-5-3-4-6-14(12)16(21)17-15/h3-6,9,13,20H,2,7-8,10-11H2,1H3,(H,17,21).
What are the key properties of 3-[4-ethyl-3-(hydroxymethyl)piperazin-1-yl]-2H-isoquinolin-1-one?
3-[4-ethyl-3-(hydroxymethyl)piperazin-1-yl]-2H-isoquinolin-1-one has a molecular weight of 287.36 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-ethyl-3-(hydroxymethyl)piperazin-1-yl]-2H-isoquinolin-1-one is sourced from PubChem (CID 22931194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).