2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3,4,5-trimethoxyphenyl)acetamide

C19H22N2O6 — CID 42902520

IUPAC2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)CN2C(=O)C3CC=CCC3C2=O)cc(OC)c1OC
InChIInChI=1S/C19H22N2O6/c1-25-14-8-11(9-15(26-2)17(14)27-3)20-16(22)10-21-18(23)12-6-4-5-7-13(12)19(21)24/h4-5,8-9,12-13H,6-7,10H2,1-3H3,(H,20,22)
InChIKeyNCHXKAWMCKUMQO-UHFFFAOYSA-N
MW374.39 g/mol
LogP1.60
Rot. Bonds6

About 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3,4,5-trimethoxyphenyl)acetamide

2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3,4,5-trimethoxyphenyl)acetamide (PubChem CID 42902520) has the molecular formula C19H22N2O6 and a molecular weight of 374.39 g/mol. Its IUPAC name is 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3,4,5-trimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
PubChem CID42902520
Molecular FormulaC19H22N2O6
Molecular Weight374.39 g/mol
Exact Mass374.15
IUPAC Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)CN2C(=O)C3CC=CCC3C2=O)cc(OC)c1OC
InChIInChI=1S/C19H22N2O6/c1-25-14-8-11(9-15(26-2)17(14)27-3)20-16(22)10-21-18(23)12-6-4-5-7-13(12)19(21)24/h4-5,8-9,12-13H,6-7,10H2,1-3H3,(H,20,22)
InChIKeyNCHXKAWMCKUMQO-UHFFFAOYSA-N
XLogP1.60
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3,5-dimethoxyphenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
CID 4805818
N-(3-chloro-4-methoxyphenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
CID 5111321
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methoxyphenyl)acetamide
CID 7733779
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,5-dichlorophenyl)acetamide
CID 7952336
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methoxyphenyl)acetamide
CID 7952292
2-(3-cyclopropyl-2,4,5-trioxoimidazolidin-1-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 39920703
methyl 3-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]benzoate
CID 51531165
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxydibenzofuran-3-yl)acetamide
CID 7962349
2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methylsulfonylphenyl)acetamide
CID 8543298
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-chlorophenyl)acetamide
CID 7733866
2-(3,5-dimethylpiperidin-1-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 46800836
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-ethylphenyl)acetamide
CID 7935145

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3,4,5-trimethoxyphenyl)acetamide?
The IUPAC name of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3,4,5-trimethoxyphenyl)acetamide (CID 42902520) is 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3,4,5-trimethoxyphenyl)acetamide.
What is the SMILES notation for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3,4,5-trimethoxyphenyl)acetamide?
The canonical SMILES for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3,4,5-trimethoxyphenyl)acetamide is COc1cc(NC(=O)CN2C(=O)C3CC=CCC3C2=O)cc(OC)c1OC.
What is the InChIKey of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3,4,5-trimethoxyphenyl)acetamide?
The InChIKey is NCHXKAWMCKUMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6/c1-25-14-8-11(9-15(26-2)17(14)27-3)20-16(22)10-21-18(23)12-6-4-5-7-13(12)19(21)24/h4-5,8-9,12-13H,6-7,10H2,1-3H3,(H,20,22).
What are the key properties of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3,4,5-trimethoxyphenyl)acetamide?
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3,4,5-trimethoxyphenyl)acetamide has a molecular weight of 374.39 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3,4,5-trimethoxyphenyl)acetamide is sourced from PubChem (CID 42902520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).