3-(2,5-diethylpiperazin-1-yl)-2H-isoquinolin-1-one

C17H23N3O — CID 64979150

IUPAC3-(2,5-diethylpiperazin-1-yl)-2H-isoquinolin-1-one
SMILESCCC1CN(c2cc3ccccc3c(=O)[nH]2)C(CC)CN1
InChIInChI=1S/C17H23N3O/c1-3-13-11-20(14(4-2)10-18-13)16-9-12-7-5-6-8-15(12)17(21)19-16/h5-9,13-14,18H,3-4,10-11H2,1-2H3,(H,19,21)
InChIKeyWLDSQMXVYQGPKP-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.49
Rot. Bonds3

About 3-(2,5-diethylpiperazin-1-yl)-2H-isoquinolin-1-one

3-(2,5-diethylpiperazin-1-yl)-2H-isoquinolin-1-one (PubChem CID 64979150) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 3-(2,5-diethylpiperazin-1-yl)-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-(2,5-diethylpiperazin-1-yl)-2H-isoquinolin-1-one
PubChem CID64979150
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name3-(2,5-diethylpiperazin-1-yl)-2H-isoquinolin-1-one
SMILESCCC1CN(c2cc3ccccc3c(=O)[nH]2)C(CC)CN1
InChIInChI=1S/C17H23N3O/c1-3-13-11-20(14(4-2)10-18-13)16-9-12-7-5-6-8-15(12)17(21)19-16/h5-9,13-14,18H,3-4,10-11H2,1-2H3,(H,19,21)
InChIKeyWLDSQMXVYQGPKP-UHFFFAOYSA-N
XLogP2.49
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-diethyl-1-naphthalen-1-ylpiperazine
CID 64931957
3-[4-ethyl-3-(hydroxymethyl)piperazin-1-yl]-2H-isoquinolin-1-one
CID 22931194
4-(2,5-diethylpiperazin-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136978344
3-[(4-benzyl-3-ethylpiperazin-1-yl)methyl]-2H-isoquinolin-1-one
CID 166226406
6-(2,5-diethylpiperazin-1-yl)pyridine-2-carbonitrile
CID 64978952
3-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-2H-isoquinolin-1-one
CID 115963904
3-[3-(hydroxymethyl)-4-propylpiperazin-1-yl]-2H-isoquinolin-1-one
CID 22931250
1-(2,5-dimethylphenyl)-2,5-diethylpiperazine
CID 64931944
2-(2,5-diethylpiperazin-1-yl)-N-methylbenzenesulfonamide
CID 64979148
3-(2,5-diethylpiperazin-1-yl)benzonitrile
CID 102819056
2-[4-(1-oxo-2H-isoquinolin-3-yl)thiomorpholin-3-yl]acetic acid
CID 66443140
2,5-diethyl-1-[2-(trifluoromethoxy)phenyl]piperazine
CID 64930411

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-diethylpiperazin-1-yl)-2H-isoquinolin-1-one?
The IUPAC name of 3-(2,5-diethylpiperazin-1-yl)-2H-isoquinolin-1-one (CID 64979150) is 3-(2,5-diethylpiperazin-1-yl)-2H-isoquinolin-1-one.
What is the SMILES notation for 3-(2,5-diethylpiperazin-1-yl)-2H-isoquinolin-1-one?
The canonical SMILES for 3-(2,5-diethylpiperazin-1-yl)-2H-isoquinolin-1-one is CCC1CN(c2cc3ccccc3c(=O)[nH]2)C(CC)CN1.
What is the InChIKey of 3-(2,5-diethylpiperazin-1-yl)-2H-isoquinolin-1-one?
The InChIKey is WLDSQMXVYQGPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-3-13-11-20(14(4-2)10-18-13)16-9-12-7-5-6-8-15(12)17(21)19-16/h5-9,13-14,18H,3-4,10-11H2,1-2H3,(H,19,21).
What are the key properties of 3-(2,5-diethylpiperazin-1-yl)-2H-isoquinolin-1-one?
3-(2,5-diethylpiperazin-1-yl)-2H-isoquinolin-1-one has a molecular weight of 285.39 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-diethylpiperazin-1-yl)-2H-isoquinolin-1-one is sourced from PubChem (CID 64979150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).