1-hydroxy-2-methyl-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-3-one

C16H21N3O2 — CID 90689493

IUPAC1-hydroxy-2-methyl-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-3-one
SMILESCn1c(O)c2ccc(NCCN3CCCC3)cc2cc1=O
InChIInChI=1S/C16H21N3O2/c1-18-15(20)11-12-10-13(4-5-14(12)16(18)21)17-6-9-19-7-2-3-8-19/h4-5,10-11,17,21H,2-3,6-9H2,1H3
InChIKeyJWIHHBXGLCCNCU-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.75
Rot. Bonds4

About 1-hydroxy-2-methyl-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-3-one

1-hydroxy-2-methyl-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-3-one (PubChem CID 90689493) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-hydroxy-2-methyl-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-3-one.

Molecular Properties

Compound Name1-hydroxy-2-methyl-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-3-one
PubChem CID90689493
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name1-hydroxy-2-methyl-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-3-one
SMILESCn1c(O)c2ccc(NCCN3CCCC3)cc2cc1=O
InChIInChI=1S/C16H21N3O2/c1-18-15(20)11-12-10-13(4-5-14(12)16(18)21)17-6-9-19-7-2-3-8-19/h4-5,10-11,17,21H,2-3,6-9H2,1H3
InChIKeyJWIHHBXGLCCNCU-UHFFFAOYSA-N
XLogP1.75
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-ethyl-2-oxo-N-(2-pyrrolidin-1-ylethyl)-1,2-dihydropyridine-4-carboxamide
CID 74245334
5-[5-ethyl-2-(pyrrolidin-1-ylmethyl)-1,2-dihydropyridin-6-yl]-6-methyl-1H-pyridin-2-one
CID 69539392
1-Hydroxy-2-methyl-6-(3-pyrrolidin-1-ylpropylamino)isoquinolin-3-one
CID 90767934
1-Hydroxy-2-methyl-6-pyrrolidin-1-ylisoquinolin-3-one
CID 90850306
5-hydroxy-6-methyl-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-7-one
CID 90972402
6-(Cyclopropylamino)-1-hydroxy-2-methylisoquinolin-3-one
CID 91093639
7-Bromo-6-[2-(dimethylamino)ethylamino]-1-hydroxy-2-methylisoquinolin-3-one
CID 91113481
1-Hydroxy-2-methyl-6-(3-piperidin-1-ylpropylamino)isoquinolin-3-one
CID 91210084
1-Hydroxy-2-methyl-6-(propylamino)isoquinolin-3-one
CID 91259601
1-hydroxy-6-pyrrolidin-1-yl-2H-isoquinolin-3-one
CID 91315293
1-Hydroxy-2-methyl-6-(2-piperidin-1-ylethylamino)isoquinolin-3-one
CID 91317993
6-[2-(Dimethylamino)ethylamino]-1-hydroxy-2-methylisoquinolin-3-one
CID 91407268

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-methyl-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-3-one?
The IUPAC name of 1-hydroxy-2-methyl-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-3-one (CID 90689493) is 1-hydroxy-2-methyl-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-3-one.
What is the SMILES notation for 1-hydroxy-2-methyl-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-3-one?
The canonical SMILES for 1-hydroxy-2-methyl-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-3-one is Cn1c(O)c2ccc(NCCN3CCCC3)cc2cc1=O.
What is the InChIKey of 1-hydroxy-2-methyl-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-3-one?
The InChIKey is JWIHHBXGLCCNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-18-15(20)11-12-10-13(4-5-14(12)16(18)21)17-6-9-19-7-2-3-8-19/h4-5,10-11,17,21H,2-3,6-9H2,1H3.
What are the key properties of 1-hydroxy-2-methyl-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-3-one?
1-hydroxy-2-methyl-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-3-one has a molecular weight of 287.36 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-methyl-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-3-one is sourced from PubChem (CID 90689493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).