3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]propanamide

C23H24N2O4 — CID 9153474

IUPAC3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]propanamide
SMILESC=CCOc1ccc(CN(C)C(=O)CCN2C(=O)Cc3ccccc3C2=O)cc1
InChIInChI=1S/C23H24N2O4/c1-3-14-29-19-10-8-17(9-11-19)16-24(2)21(26)12-13-25-22(27)15-18-6-4-5-7-20(18)23(25)28/h3-11H,1,12-16H2,2H3
InChIKeyRNQGOQNMTOHFLI-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.83
Rot. Bonds8

About 3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]propanamide

3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]propanamide (PubChem CID 9153474) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is 3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]propanamide
PubChem CID9153474
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]propanamide
SMILESC=CCOc1ccc(CN(C)C(=O)CCN2C(=O)Cc3ccccc3C2=O)cc1
InChIInChI=1S/C23H24N2O4/c1-3-14-29-19-10-8-17(9-11-19)16-24(2)21(26)12-13-25-22(27)15-18-6-4-5-7-20(18)23(25)28/h3-11H,1,12-16H2,2H3
InChIKeyRNQGOQNMTOHFLI-UHFFFAOYSA-N
XLogP2.83
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-methyl-N-[(2-methylphenyl)methyl]propanamide
CID 9379046
3-(1,3-dioxoisoindol-2-yl)-N-[(4-methoxyphenyl)methyl]-N-methylpropanamide
CID 51155126
3-amino-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]propanamide
CID 54868947
2-(3-oxobutyl)-4H-isoquinoline-1,3-dione
CID 55211630
2-but-3-enyl-4H-isoquinoline-1,3-dione
CID 58158002
N'-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoyl]-4-ethoxybenzohydrazide
CID 9327673
2-ethoxy-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]acetamide
CID 60636038
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]acetamide
CID 9417568
2-prop-2-enyl-4H-isoquinoline-1,3-dione
CID 58158111
3-(1H-indol-3-yl)-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]propanamide
CID 31180102
2-hydroxy-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]benzamide
CID 31180128
2-(1,3-dioxoisoindol-2-yl)-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 4820736

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]propanamide?
The IUPAC name of 3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]propanamide (CID 9153474) is 3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]propanamide.
What is the SMILES notation for 3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]propanamide?
The canonical SMILES for 3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]propanamide is C=CCOc1ccc(CN(C)C(=O)CCN2C(=O)Cc3ccccc3C2=O)cc1.
What is the InChIKey of 3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]propanamide?
The InChIKey is RNQGOQNMTOHFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-3-14-29-19-10-8-17(9-11-19)16-24(2)21(26)12-13-25-22(27)15-18-6-4-5-7-20(18)23(25)28/h3-11H,1,12-16H2,2H3.
What are the key properties of 3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]propanamide?
3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]propanamide has a molecular weight of 392.46 g/mol, XLogP of 2.83, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]propanamide is sourced from PubChem (CID 9153474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).