5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-2-propan-2-ylisoindole-1,3-dione

C₂₆H₂₄N₆O₄ — CID 175921651

About 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-2-propan-2-ylisoindole-1,3-dione

5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-2-propan-2-ylisoindole-1,3-dione (PubChem CID 175921651) has the molecular formula C₂₆H₂₄N₆O₄ and a molecular weight of 484.52 g/mol. Its IUPAC name is 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-2-propan-2-ylisoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-2-propan-2-ylisoindole-1,3-dione
• PubChem CID: 175921651
• Molecular Formula: C₂₆H₂₄N₆O₄
• Molecular Weight: 484.52 g/mol
• Exact Mass: 484.19
• IUPAC Name: 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-2-propan-2-ylisoindole-1,3-dione
• SMILES: CC(C)N1C(=O)c2ccc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4nnco4)cn3)cc2C1=O
• InChI: InChI=1S/C26H24N6O4/c1-15(2)32-25(34)18-9-8-17(10-19(18)26(32)35)29-23-11-21(20(12-27-23)24-31-28-14-36-24)30-22(13-33)16-6-4-3-5-7-16/h3-12,14-15,22,33H,13H2,1-2H3,(H2,27,29,30)/t22-/m1/s1
• InChIKey: WJSAOXZIOJSTMY-JOCHJYFZSA-N
• XLogP: 4.03
• TPSA: 133.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.52
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-2-propan-2-ylisoindole-1,3-dione?

The IUPAC name of 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-2-propan-2-ylisoindole-1,3-dione (CID 175921651) is 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-2-propan-2-ylisoindole-1,3-dione.

What is the SMILES notation for 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-2-propan-2-ylisoindole-1,3-dione?

The canonical SMILES for 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-2-propan-2-ylisoindole-1,3-dione is CC(C)N1C(=O)c2ccc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4nnco4)cn3)cc2C1=O.

What is the InChIKey of 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-2-propan-2-ylisoindole-1,3-dione?

The InChIKey is WJSAOXZIOJSTMY-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H24N6O4/c1-15(2)32-25(34)18-9-8-17(10-19(18)26(32)35)29-23-11-21(20(12-27-23)24-31-28-14-36-24)30-22(13-33)16-6-4-3-5-7-16/h3-12,14-15,22,33H,13H2,1-2H3,(H2,27,29,30)/t22-/m1/s1.

What are the key properties of 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-2-propan-2-ylisoindole-1,3-dione?

5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-2-propan-2-ylisoindole-1,3-dione has a molecular weight of 484.52 g/mol, XLogP of 4.03, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-2-propan-2-ylisoindole-1,3-dione is sourced from PubChem (CID 175921651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175921651 — identifiers, structure, computed properties (public domain)

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