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

C17H23N3O2 — CID 90767934

IUPAC1-hydroxy-2-methyl-6-(3-pyrrolidin-1-ylpropylamino)isoquinolin-3-one
SMILESCn1c(O)c2ccc(NCCCN3CCCC3)cc2cc1=O
InChIInChI=1S/C17H23N3O2/c1-19-16(21)12-13-11-14(5-6-15(13)17(19)22)18-7-4-10-20-8-2-3-9-20/h5-6,11-12,18,22H,2-4,7-10H2,1H3
InChIKeyLBTJFSDBCKRMPA-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.14
Rot. Bonds5

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

1-hydroxy-2-methyl-6-(3-pyrrolidin-1-ylpropylamino)isoquinolin-3-one (PubChem CID 90767934) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-hydroxy-2-methyl-6-(3-pyrrolidin-1-ylpropylamino)isoquinolin-3-one.

Molecular Properties

Compound Name1-hydroxy-2-methyl-6-(3-pyrrolidin-1-ylpropylamino)isoquinolin-3-one
PubChem CID90767934
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name1-hydroxy-2-methyl-6-(3-pyrrolidin-1-ylpropylamino)isoquinolin-3-one
SMILESCn1c(O)c2ccc(NCCCN3CCCC3)cc2cc1=O
InChIInChI=1S/C17H23N3O2/c1-19-16(21)12-13-11-14(5-6-15(13)17(19)22)18-7-4-10-20-8-2-3-9-20/h5-6,11-12,18,22H,2-4,7-10H2,1H3
InChIKeyLBTJFSDBCKRMPA-UHFFFAOYSA-N
XLogP2.14
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-amino-3-but-2-enyl-4-(pyrrolidin-1-ylmethyl)-1H-pyridin-2-one
CID 57172226
3-ethyl-6-methyl-5-[3-(pyrrolidine-1-carbonyl)-1,2-dihydropyridin-6-yl]-1H-pyridin-2-one
CID 69539396
1-Hydroxy-2-methyl-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-3-one
CID 90689493
1-Hydroxy-2-methyl-6-(methylamino)isoquinolin-3-one
CID 90746456
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-hydroxy-7-methyl-2,3-dihydro-1H-pyrrolo[3,2-f]isoquinolin-8-one
CID 91080808
6-(Cyclopropylamino)-1-hydroxy-2-methylisoquinolin-3-one
CID 91093639
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

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-methyl-6-(3-pyrrolidin-1-ylpropylamino)isoquinolin-3-one?
The IUPAC name of 1-hydroxy-2-methyl-6-(3-pyrrolidin-1-ylpropylamino)isoquinolin-3-one (CID 90767934) is 1-hydroxy-2-methyl-6-(3-pyrrolidin-1-ylpropylamino)isoquinolin-3-one.
What is the SMILES notation for 1-hydroxy-2-methyl-6-(3-pyrrolidin-1-ylpropylamino)isoquinolin-3-one?
The canonical SMILES for 1-hydroxy-2-methyl-6-(3-pyrrolidin-1-ylpropylamino)isoquinolin-3-one is Cn1c(O)c2ccc(NCCCN3CCCC3)cc2cc1=O.
What is the InChIKey of 1-hydroxy-2-methyl-6-(3-pyrrolidin-1-ylpropylamino)isoquinolin-3-one?
The InChIKey is LBTJFSDBCKRMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-19-16(21)12-13-11-14(5-6-15(13)17(19)22)18-7-4-10-20-8-2-3-9-20/h5-6,11-12,18,22H,2-4,7-10H2,1H3.
What are the key properties of 1-hydroxy-2-methyl-6-(3-pyrrolidin-1-ylpropylamino)isoquinolin-3-one?
1-hydroxy-2-methyl-6-(3-pyrrolidin-1-ylpropylamino)isoquinolin-3-one has a molecular weight of 301.39 g/mol, XLogP of 2.14, 5 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-(3-pyrrolidin-1-ylpropylamino)isoquinolin-3-one is sourced from PubChem (CID 90767934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).