3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-(3-methylphenyl)propanamide

C19H18N2O3 — CID 9039113

IUPAC3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-(3-methylphenyl)propanamide
SMILESCc1cccc(NC(=O)CCN2C(=O)Cc3ccccc3C2=O)c1
InChIInChI=1S/C19H18N2O3/c1-13-5-4-7-15(11-13)20-17(22)9-10-21-18(23)12-14-6-2-3-8-16(14)19(21)24/h2-8,11H,9-10,12H2,1H3,(H,20,22)
InChIKeyFLKNBRVPJDWPDL-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.55
Rot. Bonds4

About 3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-(3-methylphenyl)propanamide

3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-(3-methylphenyl)propanamide (PubChem CID 9039113) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is 3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-(3-methylphenyl)propanamide.

Molecular Properties

Compound Name3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-(3-methylphenyl)propanamide
PubChem CID9039113
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-(3-methylphenyl)propanamide
SMILESCc1cccc(NC(=O)CCN2C(=O)Cc3ccccc3C2=O)c1
InChIInChI=1S/C19H18N2O3/c1-13-5-4-7-15(11-13)20-17(22)9-10-21-18(23)12-14-6-2-3-8-16(14)19(21)24/h2-8,11H,9-10,12H2,1H3,(H,20,22)
InChIKeyFLKNBRVPJDWPDL-UHFFFAOYSA-N
XLogP2.55
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.55
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

N-(3-bromophenyl)-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide
CID 9191641
3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-(3-methylphenyl)propanamide
CID 113202571
N-(2-chlorophenyl)-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide
CID 9032090
2-(3-oxobutyl)-4H-isoquinoline-1,3-dione
CID 55211630
N-(4-chloro-2-methoxy-5-methylphenyl)-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide
CID 9270936
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methylphenyl)propanamide;hydrochloride
CID 52998055
3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-methylphenyl)propanamide
CID 98208587
3-(1,3-dioxoisoindol-2-yl)-N-phenylpropanamide;ethane
CID 90892974
1-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoylamino]-3-(4-fluorophenyl)thiourea
CID 9317894
N'-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoyl]-2-methylfuran-3-carbohydrazide
CID 9326561
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoate
CID 9308330
N-(3-methoxyphenyl)-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 30426218

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-(3-methylphenyl)propanamide?
The IUPAC name of 3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-(3-methylphenyl)propanamide (CID 9039113) is 3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-(3-methylphenyl)propanamide.
What is the SMILES notation for 3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-(3-methylphenyl)propanamide?
The canonical SMILES for 3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-(3-methylphenyl)propanamide is Cc1cccc(NC(=O)CCN2C(=O)Cc3ccccc3C2=O)c1.
What is the InChIKey of 3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-(3-methylphenyl)propanamide?
The InChIKey is FLKNBRVPJDWPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-13-5-4-7-15(11-13)20-17(22)9-10-21-18(23)12-14-6-2-3-8-16(14)19(21)24/h2-8,11H,9-10,12H2,1H3,(H,20,22).
What are the key properties of 3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-(3-methylphenyl)propanamide?
3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-(3-methylphenyl)propanamide has a molecular weight of 322.36 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-(3-methylphenyl)propanamide is sourced from PubChem (CID 9039113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).