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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).