7-bromo-6-[2-(dimethylamino)ethylamino]-1-hydroxy-2-methylisoquinolin-3-one

C14H18BrN3O2 — CID 91113481

IUPAC7-bromo-6-[2-(dimethylamino)ethylamino]-1-hydroxy-2-methylisoquinolin-3-one
SMILESCN(C)CCNc1cc2cc(=O)n(C)c(O)c2cc1Br
InChIInChI=1S/C14H18BrN3O2/c1-17(2)5-4-16-12-6-9-7-13(19)18(3)14(20)10(9)8-11(12)15/h6-8,16,20H,4-5H2,1-3H3
InChIKeyFXGLBTCAAWDVNX-UHFFFAOYSA-N
MW340.22 g/mol
LogP1.98
Rot. Bonds4

About 7-bromo-6-[2-(dimethylamino)ethylamino]-1-hydroxy-2-methylisoquinolin-3-one

7-bromo-6-[2-(dimethylamino)ethylamino]-1-hydroxy-2-methylisoquinolin-3-one (PubChem CID 91113481) has the molecular formula C14H18BrN3O2 and a molecular weight of 340.22 g/mol. Its IUPAC name is 7-bromo-6-[2-(dimethylamino)ethylamino]-1-hydroxy-2-methylisoquinolin-3-one.

Molecular Properties

Compound Name7-bromo-6-[2-(dimethylamino)ethylamino]-1-hydroxy-2-methylisoquinolin-3-one
PubChem CID91113481
Molecular FormulaC14H18BrN3O2
Molecular Weight340.22 g/mol
Exact Mass339.06
IUPAC Name7-bromo-6-[2-(dimethylamino)ethylamino]-1-hydroxy-2-methylisoquinolin-3-one
SMILESCN(C)CCNc1cc2cc(=O)n(C)c(O)c2cc1Br
InChIInChI=1S/C14H18BrN3O2/c1-17(2)5-4-16-12-6-9-7-13(19)18(3)14(20)10(9)8-11(12)15/h6-8,16,20H,4-5H2,1-3H3
InChIKeyFXGLBTCAAWDVNX-UHFFFAOYSA-N
XLogP1.98
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(1-hydroxy-3-oxoisoquinolin-2-yl)ethyl]acetamide
CID 53755388
1-Hydroxy-2-methyl-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-3-one
CID 90689493
7-Bromo-1-hydroxy-2-methyl-6-(methylamino)isoquinolin-3-one
CID 90727190
1-Hydroxy-2-methyl-6-(methylamino)isoquinolin-3-one
CID 90746456
1-Hydroxy-2-methyl-6-(propylamino)isoquinolin-3-one
CID 91259601
7-Bromo-1-hydroxy-2-methyl-6-(propylamino)isoquinolin-3-one
CID 91370309
6-[2-(Dimethylamino)ethylamino]-1-hydroxy-2-methylisoquinolin-3-one
CID 91407268
6-(Ethylamino)-1-hydroxy-2-methylisoquinolin-3-one
CID 91520534

Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-[2-(dimethylamino)ethylamino]-1-hydroxy-2-methylisoquinolin-3-one?
The IUPAC name of 7-bromo-6-[2-(dimethylamino)ethylamino]-1-hydroxy-2-methylisoquinolin-3-one (CID 91113481) is 7-bromo-6-[2-(dimethylamino)ethylamino]-1-hydroxy-2-methylisoquinolin-3-one.
What is the SMILES notation for 7-bromo-6-[2-(dimethylamino)ethylamino]-1-hydroxy-2-methylisoquinolin-3-one?
The canonical SMILES for 7-bromo-6-[2-(dimethylamino)ethylamino]-1-hydroxy-2-methylisoquinolin-3-one is CN(C)CCNc1cc2cc(=O)n(C)c(O)c2cc1Br.
What is the InChIKey of 7-bromo-6-[2-(dimethylamino)ethylamino]-1-hydroxy-2-methylisoquinolin-3-one?
The InChIKey is FXGLBTCAAWDVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O2/c1-17(2)5-4-16-12-6-9-7-13(19)18(3)14(20)10(9)8-11(12)15/h6-8,16,20H,4-5H2,1-3H3.
What are the key properties of 7-bromo-6-[2-(dimethylamino)ethylamino]-1-hydroxy-2-methylisoquinolin-3-one?
7-bromo-6-[2-(dimethylamino)ethylamino]-1-hydroxy-2-methylisoquinolin-3-one has a molecular weight of 340.22 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-[2-(dimethylamino)ethylamino]-1-hydroxy-2-methylisoquinolin-3-one is sourced from PubChem (CID 91113481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).