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

C22H24N2O4 — CID 8928284

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

3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(R)-furan-2-yl(phenyl)methyl]propanamide (PubChem CID 8928284) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(R)-furan-2-yl(phenyl)methyl]propanamide.

Molecular Properties

• Compound Name: 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(R)-furan-2-yl(phenyl)methyl]propanamide
• PubChem CID: 8928284
• Molecular Formula: C22H24N2O4
• Molecular Weight: 380.44 g/mol
• Exact Mass: 380.17
• IUPAC Name: 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(R)-furan-2-yl(phenyl)methyl]propanamide
• SMILES: O=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)N[C@H](c1ccccc1)c1ccco1
• InChI: InChI=1S/C22H24N2O4/c25-19(12-13-24-21(26)16-9-4-5-10-17(16)22(24)27)23-20(18-11-6-14-28-18)15-7-2-1-3-8-15/h1-3,6-8,11,14,16-17,20H,4-5,9-10,12-13H2,(H,23,25)/t16-,17+,20-/m1/s1
• InChIKey: HPHLLNYEOUYQGK-FUHIMQAGSA-N
• XLogP: 3.05
• TPSA: 79.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.44
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
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 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(R)-furan-2-yl(phenyl)methyl]propanamide?

The IUPAC name of 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(R)-furan-2-yl(phenyl)methyl]propanamide (CID 8928284) is 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(R)-furan-2-yl(phenyl)methyl]propanamide.

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

The canonical SMILES for 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(R)-furan-2-yl(phenyl)methyl]propanamide is O=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)N[C@H](c1ccccc1)c1ccco1.

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

The InChIKey is HPHLLNYEOUYQGK-FUHIMQAGSA-N. The full InChI is InChI=1S/C22H24N2O4/c25-19(12-13-24-21(26)16-9-4-5-10-17(16)22(24)27)23-20(18-11-6-14-28-18)15-7-2-1-3-8-15/h1-3,6-8,11,14,16-17,20H,4-5,9-10,12-13H2,(H,23,25)/t16-,17+,20-/m1/s1.

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

3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(R)-furan-2-yl(phenyl)methyl]propanamide has a molecular weight of 380.44 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(R)-furan-2-yl(phenyl)methyl]propanamide is sourced from PubChem (CID 8928284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).