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

C20H24N2O3 — CID 9449890

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

3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-phenylpropyl)propanamide (PubChem CID 9449890) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-phenylpropyl)propanamide.

Molecular Properties

• Compound Name: 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-phenylpropyl)propanamide
• PubChem CID: 9449890
• Molecular Formula: C20H24N2O3
• Molecular Weight: 340.42 g/mol
• Exact Mass: 340.18
• IUPAC Name: 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-phenylpropyl)propanamide
• SMILES: O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)NCCCc1ccccc1
• InChI: InChI=1S/C20H24N2O3/c23-18(21-13-6-9-15-7-2-1-3-8-15)12-14-22-19(24)16-10-4-5-11-17(16)20(22)25/h1-5,7-8,16-17H,6,9-14H2,(H,21,23)/t16-,17+
• InChIKey: SHRRODHYJCZIEA-CALCHBBNSA-N
• XLogP: 2.08
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	340.42
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-phenylpropyl)propanamide (CID 9449890) is 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-phenylpropyl)propanamide.

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

The canonical SMILES for 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-phenylpropyl)propanamide is O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)NCCCc1ccccc1.

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

The InChIKey is SHRRODHYJCZIEA-CALCHBBNSA-N. The full InChI is InChI=1S/C20H24N2O3/c23-18(21-13-6-9-15-7-2-1-3-8-15)12-14-22-19(24)16-10-4-5-11-17(16)20(22)25/h1-5,7-8,16-17H,6,9-14H2,(H,21,23)/t16-,17+.

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

3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-phenylpropyl)propanamide has a molecular weight of 340.42 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-phenylpropyl)propanamide is sourced from PubChem (CID 9449890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).