8-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-9b-methyl-3-methylidenepyrrolo[2,1-a]isoindol-5-one

C34H34N8O3 — CID 175921741

About 8-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-9b-methyl-3-methylidenepyrrolo[2,1-a]isoindol-5-one

8-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-9b-methyl-3-methylidenepyrrolo[2,1-a]isoindol-5-one (PubChem CID 175921741) has the molecular formula C34H34N8O3 and a molecular weight of 602.70 g/mol. Its IUPAC name is 8-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-9b-methyl-3-methylidenepyrrolo[2,1-a]isoindol-5-one.

Molecular Properties

• Compound Name: 8-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-9b-methyl-3-methylidenepyrrolo[2,1-a]isoindol-5-one
• PubChem CID: 175921741
• Molecular Formula: C34H34N8O3
• Molecular Weight: 602.70 g/mol
• Exact Mass: 602.28
• IUPAC Name: 8-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-9b-methyl-3-methylidenepyrrolo[2,1-a]isoindol-5-one
• SMILES: C=C1C=CC2(C)c3cc(Nc4ncc(-c5nc(C67CCN(CC6)CC7)no5)c(N[C@H](CO)c5ccccc5)n4)ccc3C(=O)N12
• InChI: InChI=1S/C34H34N8O3/c1-21-10-11-33(2)26-18-23(8-9-24(26)30(44)42(21)33)36-32-35-19-25(28(38-32)37-27(20-43)22-6-4-3-5-7-22)29-39-31(40-45-29)34-12-15-41(16-13-34)17-14-34/h3-11,18-19,27,43H,1,12-17,20H2,2H3,(H2,35,36,37,38)/t27-,33?/m1/s1
• InChIKey: LEBCDNARSLPGLO-KOBZZRQBSA-N
• XLogP: 4.91
• TPSA: 132.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.70
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 8-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-9b-methyl-3-methylidenepyrrolo[2,1-a]isoindol-5-one?

The IUPAC name of 8-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-9b-methyl-3-methylidenepyrrolo[2,1-a]isoindol-5-one (CID 175921741) is 8-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-9b-methyl-3-methylidenepyrrolo[2,1-a]isoindol-5-one.

What is the SMILES notation for 8-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-9b-methyl-3-methylidenepyrrolo[2,1-a]isoindol-5-one?

The canonical SMILES for 8-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-9b-methyl-3-methylidenepyrrolo[2,1-a]isoindol-5-one is C=C1C=CC2(C)c3cc(Nc4ncc(-c5nc(C67CCN(CC6)CC7)no5)c(N[C@H](CO)c5ccccc5)n4)ccc3C(=O)N12.

What is the InChIKey of 8-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-9b-methyl-3-methylidenepyrrolo[2,1-a]isoindol-5-one?

The InChIKey is LEBCDNARSLPGLO-KOBZZRQBSA-N. The full InChI is InChI=1S/C34H34N8O3/c1-21-10-11-33(2)26-18-23(8-9-24(26)30(44)42(21)33)36-32-35-19-25(28(38-32)37-27(20-43)22-6-4-3-5-7-22)29-39-31(40-45-29)34-12-15-41(16-13-34)17-14-34/h3-11,18-19,27,43H,1,12-17,20H2,2H3,(H2,35,36,37,38)/t27-,33?/m1/s1.

What are the key properties of 8-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-9b-methyl-3-methylidenepyrrolo[2,1-a]isoindol-5-one?

8-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-9b-methyl-3-methylidenepyrrolo[2,1-a]isoindol-5-one has a molecular weight of 602.70 g/mol, XLogP of 4.91, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-9b-methyl-3-methylidenepyrrolo[2,1-a]isoindol-5-one is sourced from PubChem (CID 175921741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).