2-(2-hydroxyethyl)-5,7-dimethoxyisoquinolin-1-one

C13H15NO4 — CID 12751556

IUPAC2-(2-hydroxyethyl)-5,7-dimethoxyisoquinolin-1-one
SMILESCOc1cc(OC)c2ccn(CCO)c(=O)c2c1
InChIInChI=1S/C13H15NO4/c1-17-9-7-11-10(12(8-9)18-2)3-4-14(5-6-15)13(11)16/h3-4,7-8,15H,5-6H2,1-2H3
InChIKeyBLIZWUKECOPSFA-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.01
Rot. Bonds4

About 2-(2-hydroxyethyl)-5,7-dimethoxyisoquinolin-1-one

2-(2-hydroxyethyl)-5,7-dimethoxyisoquinolin-1-one (PubChem CID 12751556) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)-5,7-dimethoxyisoquinolin-1-one.

Molecular Properties

Compound Name2-(2-hydroxyethyl)-5,7-dimethoxyisoquinolin-1-one
PubChem CID12751556
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name2-(2-hydroxyethyl)-5,7-dimethoxyisoquinolin-1-one
SMILESCOc1cc(OC)c2ccn(CCO)c(=O)c2c1
InChIInChI=1S/C13H15NO4/c1-17-9-7-11-10(12(8-9)18-2)3-4-14(5-6-15)13(11)16/h3-4,7-8,15H,5-6H2,1-2H3
InChIKeyBLIZWUKECOPSFA-UHFFFAOYSA-N
XLogP1.01
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-hydroxyethyl)-5-methylisoquinolin-1-one
CID 58270417
N-(2,4-dimethoxyphenyl)-2-(5-methoxy-1-oxoisoquinolin-2-yl)acetamide
CID 2149356
5-[3-(2,4-dimethoxyphenyl)-2-oxopropyl]-2-[2-(dimethylamino)ethyl]isoquinolin-1-one
CID 161323277
7-bromo-2-(2-hydroxyethyl)isoquinolin-1-one
CID 59238202
14-(4,6-dimethoxyindol-1-yl)tetradecan-2-ol
CID 24757358
2-[(2E)-2-hydrazinylidene-4-methoxy-1-pyridinyl]ethanol
CID 45091318
methyl 6-(2-hydroxyethyl)-2-methyl-5-oxo-1,6-naphthyridine-3-carboxylate
CID 43864511
(2,4,6-trimethoxyphenyl) acetate
CID 68597137
3-(2-hydroxyethyl)-6-methoxy-1-methylquinazoline-2,4-dione
CID 117262435
2-(4,6-dimethoxyindol-1-yl)-N-(2-methylpropyl)acetamide
CID 110830596
3-(2-hydroxyethyl)-6-methoxy-1,3-benzoxazine-2,4-dione
CID 10082863
2-(4-iodobutyl)-6,7,10,11-tetramethoxyphenanthro[9,10-c]pyridin-1-one
CID 11706611

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethyl)-5,7-dimethoxyisoquinolin-1-one?
The IUPAC name of 2-(2-hydroxyethyl)-5,7-dimethoxyisoquinolin-1-one (CID 12751556) is 2-(2-hydroxyethyl)-5,7-dimethoxyisoquinolin-1-one.
What is the SMILES notation for 2-(2-hydroxyethyl)-5,7-dimethoxyisoquinolin-1-one?
The canonical SMILES for 2-(2-hydroxyethyl)-5,7-dimethoxyisoquinolin-1-one is COc1cc(OC)c2ccn(CCO)c(=O)c2c1.
What is the InChIKey of 2-(2-hydroxyethyl)-5,7-dimethoxyisoquinolin-1-one?
The InChIKey is BLIZWUKECOPSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-17-9-7-11-10(12(8-9)18-2)3-4-14(5-6-15)13(11)16/h3-4,7-8,15H,5-6H2,1-2H3.
What are the key properties of 2-(2-hydroxyethyl)-5,7-dimethoxyisoquinolin-1-one?
2-(2-hydroxyethyl)-5,7-dimethoxyisoquinolin-1-one has a molecular weight of 249.27 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyl)-5,7-dimethoxyisoquinolin-1-one is sourced from PubChem (CID 12751556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).