4-[2-hydroxyethyl(naphthalen-1-yl)amino]-2H-isoquinolin-1-one

C21H18N2O2 — CID 90971961

IUPAC4-[2-hydroxyethyl(naphthalen-1-yl)amino]-2H-isoquinolin-1-one
SMILESO=c1[nH]cc(N(CCO)c2cccc3ccccc23)c2ccccc12
InChIInChI=1S/C21H18N2O2/c24-13-12-23(19-11-5-7-15-6-1-2-8-16(15)19)20-14-22-21(25)18-10-4-3-9-17(18)20/h1-11,14,24H,12-13H2,(H,22,25)
InChIKeyBCFHPKAHXKJZLR-UHFFFAOYSA-N
MW330.39 g/mol
LogP3.81
Rot. Bonds4

About 4-[2-hydroxyethyl(naphthalen-1-yl)amino]-2H-isoquinolin-1-one

4-[2-hydroxyethyl(naphthalen-1-yl)amino]-2H-isoquinolin-1-one (PubChem CID 90971961) has the molecular formula C21H18N2O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 4-[2-hydroxyethyl(naphthalen-1-yl)amino]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-[2-hydroxyethyl(naphthalen-1-yl)amino]-2H-isoquinolin-1-one
PubChem CID90971961
Molecular FormulaC21H18N2O2
Molecular Weight330.39 g/mol
Exact Mass330.14
IUPAC Name4-[2-hydroxyethyl(naphthalen-1-yl)amino]-2H-isoquinolin-1-one
SMILESO=c1[nH]cc(N(CCO)c2cccc3ccccc23)c2ccccc12
InChIInChI=1S/C21H18N2O2/c24-13-12-23(19-11-5-7-15-6-1-2-8-16(15)19)20-14-22-21(25)18-10-4-3-9-17(18)20/h1-11,14,24H,12-13H2,(H,22,25)
InChIKeyBCFHPKAHXKJZLR-UHFFFAOYSA-N
XLogP3.81
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-diethyl-N',N'-dinaphthalen-1-ylethane-1,2-diamine;oxalic acid
CID 69493230
1,1,2,2-tetranaphthalen-1-ylhydrazine
CID 21439529
N-ethyl-2-[ethyl(2-hydroxyethyl)amino]-N-naphthalen-1-ylacetamide
CID 110881176
methyl N-methoxycarbonyl-N-naphthalen-1-ylcarbamate
CID 138084079
(3-oxo-2H-isoquinolin-4-yl)boronic acid
CID 162391463
4-methyl-2H-isoquinolin-1-one
CID 12695299
2-hydroxy-N-methyl-N-naphthalen-1-ylacetamide
CID 115139787
N,N-bis(2-hydroxyethyl)-2-naphthalen-1-ylacetamide
CID 60653051
N-[4,6-bis[acetyl(naphthalen-1-yl)amino]-1,3,5-triazin-2-yl]-N-naphthalen-1-ylacetamide
CID 69454161
N,N-dimethylnaphthalen-1-amine;hydroxylamine
CID 135773162
N'-naphthalen-1-yl-N'-phenylmethanediamine
CID 144646695
N,N-dimethylnaphthalen-1-amine;sulfuric acid
CID 159908177

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxyethyl(naphthalen-1-yl)amino]-2H-isoquinolin-1-one?
The IUPAC name of 4-[2-hydroxyethyl(naphthalen-1-yl)amino]-2H-isoquinolin-1-one (CID 90971961) is 4-[2-hydroxyethyl(naphthalen-1-yl)amino]-2H-isoquinolin-1-one.
What is the SMILES notation for 4-[2-hydroxyethyl(naphthalen-1-yl)amino]-2H-isoquinolin-1-one?
The canonical SMILES for 4-[2-hydroxyethyl(naphthalen-1-yl)amino]-2H-isoquinolin-1-one is O=c1[nH]cc(N(CCO)c2cccc3ccccc23)c2ccccc12.
What is the InChIKey of 4-[2-hydroxyethyl(naphthalen-1-yl)amino]-2H-isoquinolin-1-one?
The InChIKey is BCFHPKAHXKJZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2/c24-13-12-23(19-11-5-7-15-6-1-2-8-16(15)19)20-14-22-21(25)18-10-4-3-9-17(18)20/h1-11,14,24H,12-13H2,(H,22,25).
What are the key properties of 4-[2-hydroxyethyl(naphthalen-1-yl)amino]-2H-isoquinolin-1-one?
4-[2-hydroxyethyl(naphthalen-1-yl)amino]-2H-isoquinolin-1-one has a molecular weight of 330.39 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxyethyl(naphthalen-1-yl)amino]-2H-isoquinolin-1-one is sourced from PubChem (CID 90971961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).