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

C31H29N7O3 — CID 172811123

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

5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-2,3,3-trimethylisoindol-1-one (PubChem CID 172811123) has the molecular formula C31H29N7O3 and a molecular weight of 547.62 g/mol. Its IUPAC name is 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-2,3,3-trimethylisoindol-1-one.

Molecular Properties

• Compound Name: 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-2,3,3-trimethylisoindol-1-one
• PubChem CID: 172811123
• Molecular Formula: C31H29N7O3
• Molecular Weight: 547.62 g/mol
• Exact Mass: 547.23
• IUPAC Name: 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-2,3,3-trimethylisoindol-1-one
• SMILES: CN1C(=O)c2ccc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4nc(-c5ccncc5)no4)cn3)cc2C1(C)C
• InChI: InChI=1S/C31H29N7O3/c1-31(2)24-15-21(9-10-22(24)30(40)38(31)3)34-27-16-25(35-26(18-39)19-7-5-4-6-8-19)23(17-33-27)29-36-28(37-41-29)20-11-13-32-14-12-20/h4-17,26,39H,18H2,1-3H3,(H2,33,34,35)/t26-/m1/s1
• InChIKey: SEPCJGUSNYZQIT-AREMUKBSSA-N
• XLogP: 5.40
• TPSA: 129.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.62
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
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-4-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-2,3,3-trimethylisoindol-1-one?

The IUPAC name of 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-2,3,3-trimethylisoindol-1-one (CID 172811123) is 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-2,3,3-trimethylisoindol-1-one.

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

The canonical SMILES for 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-2,3,3-trimethylisoindol-1-one is CN1C(=O)c2ccc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4nc(-c5ccncc5)no4)cn3)cc2C1(C)C.

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

The InChIKey is SEPCJGUSNYZQIT-AREMUKBSSA-N. The full InChI is InChI=1S/C31H29N7O3/c1-31(2)24-15-21(9-10-22(24)30(40)38(31)3)34-27-16-25(35-26(18-39)19-7-5-4-6-8-19)23(17-33-27)29-36-28(37-41-29)20-11-13-32-14-12-20/h4-17,26,39H,18H2,1-3H3,(H2,33,34,35)/t26-/m1/s1.

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

5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-2,3,3-trimethylisoindol-1-one has a molecular weight of 547.62 g/mol, XLogP of 5.40, 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-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-2,3,3-trimethylisoindol-1-one is sourced from PubChem (CID 172811123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).