5-[4-[2-[2-[4-[3-[(E)-but-2-en-2-yl]-4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]pyrazol-1-yl]phenoxy]ethoxy]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C43H45N7O7 — CID 135173457

About 5-[4-[2-[2-[4-[3-[(E)-but-2-en-2-yl]-4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]pyrazol-1-yl]phenoxy]ethoxy]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[4-[2-[2-[4-[3-[(E)-but-2-en-2-yl]-4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]pyrazol-1-yl]phenoxy]ethoxy]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 135173457) has the molecular formula C43H45N7O7 and a molecular weight of 771.88 g/mol. Its IUPAC name is 5-[4-[2-[2-[4-[3-[(E)-but-2-en-2-yl]-4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]pyrazol-1-yl]phenoxy]ethoxy]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[2-[2-[4-[3-[(E)-but-2-en-2-yl]-4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]pyrazol-1-yl]phenoxy]ethoxy]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 135173457
• Molecular Formula: C43H45N7O7
• Molecular Weight: 771.88 g/mol
• Exact Mass: 771.34
• IUPAC Name: 5-[4-[2-[2-[4-[3-[(E)-but-2-en-2-yl]-4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]pyrazol-1-yl]phenoxy]ethoxy]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: C/C=C(\C)c1nn(-c2ccc(OCCOCCN3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)cc1-c1ccc2c(c1)CC/C2=N\O
• InChI: InChI=1S/C43H45N7O7/c1-3-27(2)40-36(29-4-11-33-28(24-29)5-13-37(33)46-55)26-49(45-40)30-6-9-32(10-7-30)57-23-22-56-21-20-47-16-18-48(19-17-47)31-8-12-34-35(25-31)43(54)50(42(34)53)38-14-15-39(51)44-41(38)52/h3-4,6-12,24-26,38,55H,5,13-23H2,1-2H3,(H,44,51,52)/b27-3+,46-37+
• InChIKey: AVVMWBULCLMJLG-ZFKILDFZSA-N
• XLogP: 4.71
• TPSA: 158.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.88
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[2-[4-[3-[(E)-but-2-en-2-yl]-4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]pyrazol-1-yl]phenoxy]ethoxy]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[4-[2-[2-[4-[3-[(E)-but-2-en-2-yl]-4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]pyrazol-1-yl]phenoxy]ethoxy]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 135173457) is 5-[4-[2-[2-[4-[3-[(E)-but-2-en-2-yl]-4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]pyrazol-1-yl]phenoxy]ethoxy]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[4-[2-[2-[4-[3-[(E)-but-2-en-2-yl]-4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]pyrazol-1-yl]phenoxy]ethoxy]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[4-[2-[2-[4-[3-[(E)-but-2-en-2-yl]-4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]pyrazol-1-yl]phenoxy]ethoxy]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is C/C=C(\C)c1nn(-c2ccc(OCCOCCN3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)cc1-c1ccc2c(c1)CC/C2=N\O.

What is the InChIKey of 5-[4-[2-[2-[4-[3-[(E)-but-2-en-2-yl]-4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]pyrazol-1-yl]phenoxy]ethoxy]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is AVVMWBULCLMJLG-ZFKILDFZSA-N. The full InChI is InChI=1S/C43H45N7O7/c1-3-27(2)40-36(29-4-11-33-28(24-29)5-13-37(33)46-55)26-49(45-40)30-6-9-32(10-7-30)57-23-22-56-21-20-47-16-18-48(19-17-47)31-8-12-34-35(25-31)43(54)50(42(34)53)38-14-15-39(51)44-41(38)52/h3-4,6-12,24-26,38,55H,5,13-23H2,1-2H3,(H,44,51,52)/b27-3+,46-37+.

What are the key properties of 5-[4-[2-[2-[4-[3-[(E)-but-2-en-2-yl]-4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]pyrazol-1-yl]phenoxy]ethoxy]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[4-[2-[2-[4-[3-[(E)-but-2-en-2-yl]-4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]pyrazol-1-yl]phenoxy]ethoxy]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 771.88 g/mol, XLogP of 4.71, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-[2-[4-[3-[(E)-but-2-en-2-yl]-4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]pyrazol-1-yl]phenoxy]ethoxy]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 135173457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).