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

C30H27N7O3 — CID 172844313

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

5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-3,3-dimethyl-2H-isoindol-1-one (PubChem CID 172844313) has the molecular formula C30H27N7O3 and a molecular weight of 533.59 g/mol. Its IUPAC name is 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-3,3-dimethyl-2H-isoindol-1-one.

Molecular Properties

• Compound Name: 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-3,3-dimethyl-2H-isoindol-1-one
• PubChem CID: 172844313
• Molecular Formula: C30H27N7O3
• Molecular Weight: 533.59 g/mol
• Exact Mass: 533.22
• IUPAC Name: 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-3,3-dimethyl-2H-isoindol-1-one
• SMILES: CC1(C)NC(=O)c2ccc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4nc(-c5cccnc5)no4)cn3)cc21
• InChI: InChI=1S/C30H27N7O3/c1-30(2)23-13-20(10-11-21(23)28(39)36-30)33-26-14-24(34-25(17-38)18-7-4-3-5-8-18)22(16-32-26)29-35-27(37-40-29)19-9-6-12-31-15-19/h3-16,25,38H,17H2,1-2H3,(H,36,39)(H2,32,33,34)/t25-/m1/s1
• InChIKey: XFEHNUAPAYGBHL-RUZDIDTESA-N
• XLogP: 5.06
• TPSA: 138.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.59
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-3,3-dimethyl-2H-isoindol-1-one (CID 172844313) is 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-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-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-3,3-dimethyl-2H-isoindol-1-one?

The canonical SMILES for 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-3,3-dimethyl-2H-isoindol-1-one is CC1(C)NC(=O)c2ccc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4nc(-c5cccnc5)no4)cn3)cc21.

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

The InChIKey is XFEHNUAPAYGBHL-RUZDIDTESA-N. The full InChI is InChI=1S/C30H27N7O3/c1-30(2)23-13-20(10-11-21(23)28(39)36-30)33-26-14-24(34-25(17-38)18-7-4-3-5-8-18)22(16-32-26)29-35-27(37-40-29)19-9-6-12-31-15-19/h3-16,25,38H,17H2,1-2H3,(H,36,39)(H2,32,33,34)/t25-/m1/s1.

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

5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-3,3-dimethyl-2H-isoindol-1-one has a molecular weight of 533.59 g/mol, XLogP of 5.06, 8 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-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-3,3-dimethyl-2H-isoindol-1-one is sourced from PubChem (CID 172844313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).