2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one

C30H28N8O3 — CID 167204146

About 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one

2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one (PubChem CID 167204146) has the molecular formula C30H28N8O3 and a molecular weight of 548.61 g/mol. Its IUPAC name is 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

• Compound Name: 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one
• PubChem CID: 167204146
• Molecular Formula: C30H28N8O3
• Molecular Weight: 548.61 g/mol
• Exact Mass: 548.23
• IUPAC Name: 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one
• SMILES: CN1C(=O)c2ccc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4nc(-c5ccncc5)no4)cn3)nc2C1(C)C
• InChI: InChI=1S/C30H28N8O3/c1-30(2)26-20(29(40)38(30)3)9-10-24(35-26)34-25-15-22(33-23(17-39)18-7-5-4-6-8-18)21(16-32-25)28-36-27(37-41-28)19-11-13-31-14-12-19/h4-16,23,39H,17H2,1-3H3,(H2,32,33,34,35)/t23-/m1/s1
• InChIKey: PNFMMGAEBFWUAL-HSZRJFAPSA-N
• XLogP: 4.80
• TPSA: 142.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.61
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one?

The IUPAC name of 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one (CID 167204146) is 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one.

What is the SMILES notation for 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one?

The canonical SMILES for 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one is CN1C(=O)c2ccc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4nc(-c5ccncc5)no4)cn3)nc2C1(C)C.

What is the InChIKey of 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one?

The InChIKey is PNFMMGAEBFWUAL-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H28N8O3/c1-30(2)26-20(29(40)38(30)3)9-10-24(35-26)34-25-15-22(33-23(17-39)18-7-5-4-6-8-18)21(16-32-25)28-36-27(37-41-28)19-11-13-31-14-12-19/h4-16,23,39H,17H2,1-3H3,(H2,32,33,34,35)/t23-/m1/s1.

What are the key properties of 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one?

2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one has a molecular weight of 548.61 g/mol, XLogP of 4.80, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 167204146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).