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

C28H30N6O4 — CID 172793822

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

5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]amino]-3,3-dimethyl-2H-isoindol-1-one (PubChem CID 172793822) has the molecular formula C28H30N6O4 and a molecular weight of 514.59 g/mol. Its IUPAC name is 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]amino]-3,3-dimethyl-2H-isoindol-1-one.

Molecular Properties

• Compound Name: 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]amino]-3,3-dimethyl-2H-isoindol-1-one
• PubChem CID: 172793822
• Molecular Formula: C28H30N6O4
• Molecular Weight: 514.59 g/mol
• Exact Mass: 514.23
• IUPAC Name: 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]amino]-3,3-dimethyl-2H-isoindol-1-one
• SMILES: CC(C)(O)c1nnc(-c2cnc(Nc3ccc4c(c3)C(C)(C)NC4=O)cc2N[C@H](CO)c2ccccc2)o1
• InChI: InChI=1S/C28H30N6O4/c1-27(2)20-12-17(10-11-18(20)24(36)32-27)30-23-13-21(31-22(15-35)16-8-6-5-7-9-16)19(14-29-23)25-33-34-26(38-25)28(3,4)37/h5-14,22,35,37H,15H2,1-4H3,(H,32,36)(H2,29,30,31)/t22-/m1/s1
• InChIKey: PXUPRSNVOIHTNA-JOCHJYFZSA-N
• XLogP: 4.23
• TPSA: 145.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.59
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]amino]-3,3-dimethyl-2H-isoindol-1-one (CID 172793822) is 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]amino]-3,3-dimethyl-2H-isoindol-1-one.

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

The canonical SMILES for 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]amino]-3,3-dimethyl-2H-isoindol-1-one is CC(C)(O)c1nnc(-c2cnc(Nc3ccc4c(c3)C(C)(C)NC4=O)cc2N[C@H](CO)c2ccccc2)o1.

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

The InChIKey is PXUPRSNVOIHTNA-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H30N6O4/c1-27(2)20-12-17(10-11-18(20)24(36)32-27)30-23-13-21(31-22(15-35)16-8-6-5-7-9-16)19(14-29-23)25-33-34-26(38-25)28(3,4)37/h5-14,22,35,37H,15H2,1-4H3,(H,32,36)(H2,29,30,31)/t22-/m1/s1.

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

5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]amino]-3,3-dimethyl-2H-isoindol-1-one has a molecular weight of 514.59 g/mol, XLogP of 4.23, 8 rotatable bonds, 5 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-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]amino]-3,3-dimethyl-2H-isoindol-1-one is sourced from PubChem (CID 172793822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).