N-[[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2-methoxyphenyl)acetamide

C19H24N2O4 — CID 98177310

About N-[[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2-methoxyphenyl)acetamide

N-[[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2-methoxyphenyl)acetamide (PubChem CID 98177310) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is N-[[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: N-[[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2-methoxyphenyl)acetamide
• PubChem CID: 98177310
• Molecular Formula: C19H24N2O4
• Molecular Weight: 344.41 g/mol
• Exact Mass: 344.17
• IUPAC Name: N-[[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2-methoxyphenyl)acetamide
• SMILES: COc1ccccc1N(CN1C(=O)[C@H]2C[C@H](C)CC[C@H]2C1=O)C(C)=O
• InChI: InChI=1S/C19H24N2O4/c1-12-8-9-14-15(10-12)19(24)21(18(14)23)11-20(13(2)22)16-6-4-5-7-17(16)25-3/h4-7,12,14-15H,8-11H2,1-3H3/t12-,14-,15+/m1/s1
• InChIKey: JQHJFAKRHKWFEY-YUELXQCFSA-N
• XLogP: 2.43
• TPSA: 66.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	344.41
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2-methoxyphenyl)acetamide?

The IUPAC name of N-[[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2-methoxyphenyl)acetamide (CID 98177310) is N-[[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2-methoxyphenyl)acetamide.

What is the SMILES notation for N-[[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2-methoxyphenyl)acetamide?

The canonical SMILES for N-[[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2-methoxyphenyl)acetamide is COc1ccccc1N(CN1C(=O)[C@H]2C[C@H](C)CC[C@H]2C1=O)C(C)=O.

What is the InChIKey of N-[[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2-methoxyphenyl)acetamide?

The InChIKey is JQHJFAKRHKWFEY-YUELXQCFSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-12-8-9-14-15(10-12)19(24)21(18(14)23)11-20(13(2)22)16-6-4-5-7-17(16)25-3/h4-7,12,14-15H,8-11H2,1-3H3/t12-,14-,15+/m1/s1.

What are the key properties of N-[[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2-methoxyphenyl)acetamide?

N-[[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 344.41 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 98177310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).