1-hydroxy-2-[3-[3-(1-hydroxy-3-oxoisoquinolin-2-yl)propylamino]propyl]isoquinolin-3-one

C24H25N3O4 — CID 54045088

IUPAC1-hydroxy-2-[3-[3-(1-hydroxy-3-oxoisoquinolin-2-yl)propylamino]propyl]isoquinolin-3-one
SMILESO=c1cc2ccccc2c(O)n1CCCNCCCn1c(O)c2ccccc2cc1=O
InChIInChI=1S/C24H25N3O4/c28-21-15-17-7-1-3-9-19(17)23(30)26(21)13-5-11-25-12-6-14-27-22(29)16-18-8-2-4-10-20(18)24(27)31/h1-4,7-10,15-16,25,30-31H,5-6,11-14H2
InChIKeyXSOVYBXKPJUNFJ-UHFFFAOYSA-N
MW419.48 g/mol
LogP2.80
Rot. Bonds8

About 1-hydroxy-2-[3-[3-(1-hydroxy-3-oxoisoquinolin-2-yl)propylamino]propyl]isoquinolin-3-one

1-hydroxy-2-[3-[3-(1-hydroxy-3-oxoisoquinolin-2-yl)propylamino]propyl]isoquinolin-3-one (PubChem CID 54045088) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is 1-hydroxy-2-[3-[3-(1-hydroxy-3-oxoisoquinolin-2-yl)propylamino]propyl]isoquinolin-3-one.

Molecular Properties

Compound Name1-hydroxy-2-[3-[3-(1-hydroxy-3-oxoisoquinolin-2-yl)propylamino]propyl]isoquinolin-3-one
PubChem CID54045088
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name1-hydroxy-2-[3-[3-(1-hydroxy-3-oxoisoquinolin-2-yl)propylamino]propyl]isoquinolin-3-one
SMILESO=c1cc2ccccc2c(O)n1CCCNCCCn1c(O)c2ccccc2cc1=O
InChIInChI=1S/C24H25N3O4/c28-21-15-17-7-1-3-9-19(17)23(30)26(21)13-5-11-25-12-6-14-27-22(29)16-18-8-2-4-10-20(18)24(27)31/h1-4,7-10,15-16,25,30-31H,5-6,11-14H2
InChIKeyXSOVYBXKPJUNFJ-UHFFFAOYSA-N
XLogP2.80
TPSA96.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-hydroxy-2-[3-[3-(1-hydroxy-3-oxoisoquinolin-2-yl)propylamino]propyl]isoquinolin-3-one with MolForge

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Related Compounds

1-Hydroxy-2-[3-[3-(1-hydroxy-3-oxoisoquinolin-2-yl)propyl-methylamino]propyl]isoquinolin-3-one
CID 53675622
N-[2-(1-hydroxy-3-oxoisoquinolin-2-yl)ethyl]acetamide
CID 53755388
6-Hydroxy-4,5-dimethyl-1-[3-(methylamino)propyl]pyridin-2-one
CID 59712725
1-Hydroxy-2-methyl-6-(propylamino)isoquinolin-3-one
CID 91259601
1-(3-Aminopropyl)-6-hydroxy-4,5-dimethylpyridin-2-one
CID 142097963

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-[3-[3-(1-hydroxy-3-oxoisoquinolin-2-yl)propylamino]propyl]isoquinolin-3-one?
The IUPAC name of 1-hydroxy-2-[3-[3-(1-hydroxy-3-oxoisoquinolin-2-yl)propylamino]propyl]isoquinolin-3-one (CID 54045088) is 1-hydroxy-2-[3-[3-(1-hydroxy-3-oxoisoquinolin-2-yl)propylamino]propyl]isoquinolin-3-one.
What is the SMILES notation for 1-hydroxy-2-[3-[3-(1-hydroxy-3-oxoisoquinolin-2-yl)propylamino]propyl]isoquinolin-3-one?
The canonical SMILES for 1-hydroxy-2-[3-[3-(1-hydroxy-3-oxoisoquinolin-2-yl)propylamino]propyl]isoquinolin-3-one is O=c1cc2ccccc2c(O)n1CCCNCCCn1c(O)c2ccccc2cc1=O.
What is the InChIKey of 1-hydroxy-2-[3-[3-(1-hydroxy-3-oxoisoquinolin-2-yl)propylamino]propyl]isoquinolin-3-one?
The InChIKey is XSOVYBXKPJUNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4/c28-21-15-17-7-1-3-9-19(17)23(30)26(21)13-5-11-25-12-6-14-27-22(29)16-18-8-2-4-10-20(18)24(27)31/h1-4,7-10,15-16,25,30-31H,5-6,11-14H2.
What are the key properties of 1-hydroxy-2-[3-[3-(1-hydroxy-3-oxoisoquinolin-2-yl)propylamino]propyl]isoquinolin-3-one?
1-hydroxy-2-[3-[3-(1-hydroxy-3-oxoisoquinolin-2-yl)propylamino]propyl]isoquinolin-3-one has a molecular weight of 419.48 g/mol, XLogP of 2.80, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-[3-[3-(1-hydroxy-3-oxoisoquinolin-2-yl)propylamino]propyl]isoquinolin-3-one is sourced from PubChem (CID 54045088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).