3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylphenyl)propanamide

C23H22N2O3 — CID 7926043

About 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylphenyl)propanamide

3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylphenyl)propanamide (PubChem CID 7926043) has the molecular formula C23H22N2O3 and a molecular weight of 374.44 g/mol. Its IUPAC name is 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylphenyl)propanamide
• PubChem CID: 7926043
• Molecular Formula: C23H22N2O3
• Molecular Weight: 374.44 g/mol
• Exact Mass: 374.16
• IUPAC Name: 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylphenyl)propanamide
• SMILES: O=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)Nc1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C23H22N2O3/c26-21(14-15-25-22(27)19-8-4-5-9-20(19)23(25)28)24-18-12-10-17(11-13-18)16-6-2-1-3-7-16/h1-7,10-13,19-20H,8-9,14-15H2,(H,24,26)/t19-,20-/m1/s1
• InChIKey: KDYGYMVWNIMWAG-WOJBJXKFSA-N
• XLogP: 3.63
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.44
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylphenyl)propanamide?

The IUPAC name of 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylphenyl)propanamide (CID 7926043) is 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylphenyl)propanamide.

What is the SMILES notation for 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylphenyl)propanamide?

The canonical SMILES for 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylphenyl)propanamide is O=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)Nc1ccc(-c2ccccc2)cc1.

What is the InChIKey of 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylphenyl)propanamide?

The InChIKey is KDYGYMVWNIMWAG-WOJBJXKFSA-N. The full InChI is InChI=1S/C23H22N2O3/c26-21(14-15-25-22(27)19-8-4-5-9-20(19)23(25)28)24-18-12-10-17(11-13-18)16-6-2-1-3-7-16/h1-7,10-13,19-20H,8-9,14-15H2,(H,24,26)/t19-,20-/m1/s1.

What are the key properties of 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylphenyl)propanamide?

3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylphenyl)propanamide has a molecular weight of 374.44 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylphenyl)propanamide is sourced from PubChem (CID 7926043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).