2-[2-hydroxy-3-(methylamino)propyl]-4H-isoquinoline-1,3-dione

C13H16N2O3 — CID 43169305

IUPAC2-[2-hydroxy-3-(methylamino)propyl]-4H-isoquinoline-1,3-dione
SMILESCNCC(O)CN1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C13H16N2O3/c1-14-7-10(16)8-15-12(17)6-9-4-2-3-5-11(9)13(15)18/h2-5,10,14,16H,6-8H2,1H3
InChIKeyONVKPKMUSALDJQ-UHFFFAOYSA-N
MW248.28 g/mol
LogP-0.21
Rot. Bonds4

About 2-[2-hydroxy-3-(methylamino)propyl]-4H-isoquinoline-1,3-dione

2-[2-hydroxy-3-(methylamino)propyl]-4H-isoquinoline-1,3-dione (PubChem CID 43169305) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-[2-hydroxy-3-(methylamino)propyl]-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-hydroxy-3-(methylamino)propyl]-4H-isoquinoline-1,3-dione
PubChem CID43169305
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name2-[2-hydroxy-3-(methylamino)propyl]-4H-isoquinoline-1,3-dione
SMILESCNCC(O)CN1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C13H16N2O3/c1-14-7-10(16)8-15-12(17)6-9-4-2-3-5-11(9)13(15)18/h2-5,10,14,16H,6-8H2,1H3
InChIKeyONVKPKMUSALDJQ-UHFFFAOYSA-N
XLogP-0.21
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-hydroxy-3-(methylamino)propyl]-4H-isoquinoline-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-3-(methylamino)propyl]-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-[2-hydroxy-3-(methylamino)propyl]-4H-isoquinoline-1,3-dione (CID 43169305) is 2-[2-hydroxy-3-(methylamino)propyl]-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-hydroxy-3-(methylamino)propyl]-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-hydroxy-3-(methylamino)propyl]-4H-isoquinoline-1,3-dione is CNCC(O)CN1C(=O)Cc2ccccc2C1=O.
What is the InChIKey of 2-[2-hydroxy-3-(methylamino)propyl]-4H-isoquinoline-1,3-dione?
The InChIKey is ONVKPKMUSALDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-14-7-10(16)8-15-12(17)6-9-4-2-3-5-11(9)13(15)18/h2-5,10,14,16H,6-8H2,1H3.
What are the key properties of 2-[2-hydroxy-3-(methylamino)propyl]-4H-isoquinoline-1,3-dione?
2-[2-hydroxy-3-(methylamino)propyl]-4H-isoquinoline-1,3-dione has a molecular weight of 248.28 g/mol, XLogP of -0.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-3-(methylamino)propyl]-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 43169305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).