3-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]-N-[2-[[4-[4-(3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazin-1-yl]methoxy]ethyl]propanamide

C40H47N9O5 — CID 167654430

About 3-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]-N-[2-[[4-[4-(3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazin-1-yl]methoxy]ethyl]propanamide

3-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]-N-[2-[[4-[4-(3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazin-1-yl]methoxy]ethyl]propanamide (PubChem CID 167654430) has the molecular formula C40H47N9O5 and a molecular weight of 733.87 g/mol. Its IUPAC name is 3-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]-N-[2-[[4-[4-(3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazin-1-yl]methoxy]ethyl]propanamide.

Molecular Properties

• Compound Name: 3-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]-N-[2-[[4-[4-(3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazin-1-yl]methoxy]ethyl]propanamide
• PubChem CID: 167654430
• Molecular Formula: C40H47N9O5
• Molecular Weight: 733.87 g/mol
• Exact Mass: 733.37
• IUPAC Name: 3-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]-N-[2-[[4-[4-(3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazin-1-yl]methoxy]ethyl]propanamide
• SMILES: O=C(CCc1cccc2c1C(=O)N(C1CCCNC1=O)C2=O)NCCOCN1CCN(C2CCC(n3nc(-c4ccccc4)c4cncnc43)CC2)CC1
• InChI: InChI=1S/C40H47N9O5/c50-34(16-11-27-8-4-9-31-35(27)40(53)48(39(31)52)33-10-5-17-43-38(33)51)42-18-23-54-26-46-19-21-47(22-20-46)29-12-14-30(15-13-29)49-37-32(24-41-25-44-37)36(45-49)28-6-2-1-3-7-28/h1-4,6-9,24-25,29-30,33H,5,10-23,26H2,(H,42,50)(H,43,51)
• InChIKey: UVENOPYNKWQGTI-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 154.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.87
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]-N-[2-[[4-[4-(3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazin-1-yl]methoxy]ethyl]propanamide?

The IUPAC name of 3-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]-N-[2-[[4-[4-(3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazin-1-yl]methoxy]ethyl]propanamide (CID 167654430) is 3-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]-N-[2-[[4-[4-(3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazin-1-yl]methoxy]ethyl]propanamide.

What is the SMILES notation for 3-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]-N-[2-[[4-[4-(3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazin-1-yl]methoxy]ethyl]propanamide?

The canonical SMILES for 3-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]-N-[2-[[4-[4-(3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazin-1-yl]methoxy]ethyl]propanamide is O=C(CCc1cccc2c1C(=O)N(C1CCCNC1=O)C2=O)NCCOCN1CCN(C2CCC(n3nc(-c4ccccc4)c4cncnc43)CC2)CC1.

What is the InChIKey of 3-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]-N-[2-[[4-[4-(3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazin-1-yl]methoxy]ethyl]propanamide?

The InChIKey is UVENOPYNKWQGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47N9O5/c50-34(16-11-27-8-4-9-31-35(27)40(53)48(39(31)52)33-10-5-17-43-38(33)51)42-18-23-54-26-46-19-21-47(22-20-46)29-12-14-30(15-13-29)49-37-32(24-41-25-44-37)36(45-49)28-6-2-1-3-7-28/h1-4,6-9,24-25,29-30,33H,5,10-23,26H2,(H,42,50)(H,43,51).

What are the key properties of 3-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]-N-[2-[[4-[4-(3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazin-1-yl]methoxy]ethyl]propanamide?

3-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]-N-[2-[[4-[4-(3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazin-1-yl]methoxy]ethyl]propanamide has a molecular weight of 733.87 g/mol, XLogP of 3.19, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]-N-[2-[[4-[4-(3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazin-1-yl]methoxy]ethyl]propanamide is sourced from PubChem (CID 167654430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).