5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[3-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]-3,3-dimethyl-2-prop-2-enylisoindol-1-one

C₃₁H₃₄N₆O₄ — CID 175817214

About 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[3-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]-3,3-dimethyl-2-prop-2-enylisoindol-1-one

5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[3-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]-3,3-dimethyl-2-prop-2-enylisoindol-1-one (PubChem CID 175817214) has the molecular formula C₃₁H₃₄N₆O₄ and a molecular weight of 554.65 g/mol. Its IUPAC name is 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[3-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]-3,3-dimethyl-2-prop-2-enylisoindol-1-one.

Molecular Properties

• Compound Name: 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[3-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]-3,3-dimethyl-2-prop-2-enylisoindol-1-one
• PubChem CID: 175817214
• Molecular Formula: C₃₁H₃₄N₆O₄
• Molecular Weight: 554.65 g/mol
• Exact Mass: 554.26
• IUPAC Name: 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[3-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]-3,3-dimethyl-2-prop-2-enylisoindol-1-one
• SMILES: C=CCN1C(=O)c2ccc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4nc(C(C)(C)O)no4)cn3)cc2C1(C)C
• InChI: InChI=1S/C31H34N6O4/c1-6-14-37-28(39)21-13-12-20(15-23(21)30(37,2)3)33-26-16-24(34-25(18-38)19-10-8-7-9-11-19)22(17-32-26)27-35-29(36-41-27)31(4,5)40/h6-13,15-17,25,38,40H,1,14,18H2,2-5H3,(H2,32,33,34)/t25-/m1/s1
• InChIKey: LCGIBVZQZFRCDR-RUZDIDTESA-N
• XLogP: 5.12
• TPSA: 136.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.65
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[3-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]-3,3-dimethyl-2-prop-2-enylisoindol-1-one?

The IUPAC name of 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[3-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]-3,3-dimethyl-2-prop-2-enylisoindol-1-one (CID 175817214) is 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[3-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]-3,3-dimethyl-2-prop-2-enylisoindol-1-one.

What is the SMILES notation for 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[3-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]-3,3-dimethyl-2-prop-2-enylisoindol-1-one?

The canonical SMILES for 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[3-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]-3,3-dimethyl-2-prop-2-enylisoindol-1-one is C=CCN1C(=O)c2ccc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4nc(C(C)(C)O)no4)cn3)cc2C1(C)C.

What is the InChIKey of 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[3-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]-3,3-dimethyl-2-prop-2-enylisoindol-1-one?

The InChIKey is LCGIBVZQZFRCDR-RUZDIDTESA-N. The full InChI is InChI=1S/C31H34N6O4/c1-6-14-37-28(39)21-13-12-20(15-23(21)30(37,2)3)33-26-16-24(34-25(18-38)19-10-8-7-9-11-19)22(17-32-26)27-35-29(36-41-27)31(4,5)40/h6-13,15-17,25,38,40H,1,14,18H2,2-5H3,(H2,32,33,34)/t25-/m1/s1.

What are the key properties of 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[3-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]-3,3-dimethyl-2-prop-2-enylisoindol-1-one?

5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[3-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]-3,3-dimethyl-2-prop-2-enylisoindol-1-one has a molecular weight of 554.65 g/mol, XLogP of 5.12, 10 rotatable bonds, 4 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-[3-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]-3,3-dimethyl-2-prop-2-enylisoindol-1-one is sourced from PubChem (CID 175817214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175817214 — identifiers, structure, computed properties (public domain)

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