2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-methylbutanamide;ethane;molecular hydrogen

C16H24N2O3 — CID 144947828

IUPAC2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-methylbutanamide;ethane;molecular hydrogen
SMILESCC.CCC(C(=O)NC)N1C(=O)Cc2ccccc2C1=O.[H][H]
InChIInChI=1S/C14H16N2O3.C2H6.H2/c1-3-11(13(18)15-2)16-12(17)8-9-6-4-5-7-10(9)14(16)19;1-2;/h4-7,11H,3,8H2,1-2H3,(H,15,18);1-2H3;1H
InChIKeyXPHOKCHXPMQFGR-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.01
Rot. Bonds3

About 2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-methylbutanamide;ethane;molecular hydrogen

2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-methylbutanamide;ethane;molecular hydrogen (PubChem CID 144947828) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-methylbutanamide;ethane;molecular hydrogen.

Molecular Properties

Compound Name2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-methylbutanamide;ethane;molecular hydrogen
PubChem CID144947828
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-methylbutanamide;ethane;molecular hydrogen
SMILESCC.CCC(C(=O)NC)N1C(=O)Cc2ccccc2C1=O.[H][H]
InChIInChI=1S/C14H16N2O3.C2H6.H2/c1-3-11(13(18)15-2)16-12(17)8-9-6-4-5-7-10(9)14(16)19;1-2;/h4-7,11H,3,8H2,1-2H3,(H,15,18);1-2H3;1H
InChIKeyXPHOKCHXPMQFGR-UHFFFAOYSA-N
XLogP2.01
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-methylbutanamide
CID 142327337
2-(1,3-dioxo-4H-isoquinolin-2-yl)butanamide
CID 165354402
2-(3-oxopentan-2-yl)-4H-isoquinoline-1,3-dione
CID 64866505
2-(1,3-dioxo-4H-isoquinolin-2-yl)-4-methoxybutanoic acid
CID 62478449
2-(1,3-dioxo-4H-isoquinolin-2-yl)propanoic acid
CID 43123754
2-(1-hydroxy-3-methylbutan-2-yl)-4H-isoquinoline-1,3-dione
CID 79244253
2-(1,3-dioxo-4H-isoquinolin-2-yl)propanenitrile
CID 55029145
2-(2-aminobutyl)-4H-isoquinoline-1,3-dione
CID 62038047
2-[2-hydroxy-3-(methylamino)propyl]-4H-isoquinoline-1,3-dione
CID 43169305
2-(2-oxopropyl)-4H-isoquinoline-1,3-dione
CID 62024142
2-(7-benzyl-2,6-dioxooct-7-en-3-yl)-4H-isoquinoline-1,3-dione
CID 139356768
2-(3-oxobutyl)-4H-isoquinoline-1,3-dione
CID 55211630

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-methylbutanamide;ethane;molecular hydrogen?
The IUPAC name of 2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-methylbutanamide;ethane;molecular hydrogen (CID 144947828) is 2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-methylbutanamide;ethane;molecular hydrogen.
What is the SMILES notation for 2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-methylbutanamide;ethane;molecular hydrogen?
The canonical SMILES for 2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-methylbutanamide;ethane;molecular hydrogen is CC.CCC(C(=O)NC)N1C(=O)Cc2ccccc2C1=O.[H][H].
What is the InChIKey of 2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-methylbutanamide;ethane;molecular hydrogen?
The InChIKey is XPHOKCHXPMQFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3.C2H6.H2/c1-3-11(13(18)15-2)16-12(17)8-9-6-4-5-7-10(9)14(16)19;1-2;/h4-7,11H,3,8H2,1-2H3,(H,15,18);1-2H3;1H.
What are the key properties of 2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-methylbutanamide;ethane;molecular hydrogen?
2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-methylbutanamide;ethane;molecular hydrogen has a molecular weight of 292.38 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-methylbutanamide;ethane;molecular hydrogen is sourced from PubChem (CID 144947828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).