3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-naphthalen-1-ylethyl]propanamide

C23H26N2O3 — CID 26180252

About 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-naphthalen-1-ylethyl]propanamide

3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-naphthalen-1-ylethyl]propanamide (PubChem CID 26180252) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-naphthalen-1-ylethyl]propanamide.

Molecular Properties

• Compound Name: 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-naphthalen-1-ylethyl]propanamide
• PubChem CID: 26180252
• Molecular Formula: C23H26N2O3
• Molecular Weight: 378.47 g/mol
• Exact Mass: 378.19
• IUPAC Name: 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-naphthalen-1-ylethyl]propanamide
• SMILES: C[C@H](NC(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)c1cccc2ccccc12
• InChI: InChI=1S/C23H26N2O3/c1-15(17-12-6-8-16-7-2-3-9-18(16)17)24-21(26)13-14-25-22(27)19-10-4-5-11-20(19)23(25)28/h2-3,6-9,12,15,19-20H,4-5,10-11,13-14H2,1H3,(H,24,26)/t15-,19-,20-/m0/s1
• InChIKey: OYSNCLCQGAKQEO-YSSFQJQWSA-N
• XLogP: 3.58
• 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	378.47
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-naphthalen-1-ylethyl]propanamide?

The IUPAC name of 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-naphthalen-1-ylethyl]propanamide (CID 26180252) is 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-naphthalen-1-ylethyl]propanamide.

What is the SMILES notation for 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-naphthalen-1-ylethyl]propanamide?

The canonical SMILES for 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-naphthalen-1-ylethyl]propanamide is C[C@H](NC(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)c1cccc2ccccc12.

What is the InChIKey of 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-naphthalen-1-ylethyl]propanamide?

The InChIKey is OYSNCLCQGAKQEO-YSSFQJQWSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-15(17-12-6-8-16-7-2-3-9-18(16)17)24-21(26)13-14-25-22(27)19-10-4-5-11-20(19)23(25)28/h2-3,6-9,12,15,19-20H,4-5,10-11,13-14H2,1H3,(H,24,26)/t15-,19-,20-/m0/s1.

What are the key properties of 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-naphthalen-1-ylethyl]propanamide?

3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-naphthalen-1-ylethyl]propanamide has a molecular weight of 378.47 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-naphthalen-1-ylethyl]propanamide is sourced from PubChem (CID 26180252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).