(E)-N-[4-[1-[6-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]heptanoyl]piperazin-1-yl]pyridazine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide

C46H57N9O7 — CID 167442022

About (E)-N-[4-[1-[6-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]heptanoyl]piperazin-1-yl]pyridazine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[4-[1-[6-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]heptanoyl]piperazin-1-yl]pyridazine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 167442022) has the molecular formula C46H57N9O7 and a molecular weight of 848.02 g/mol. Its IUPAC name is (E)-N-[4-[1-[6-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]heptanoyl]piperazin-1-yl]pyridazine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-[1-[6-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]heptanoyl]piperazin-1-yl]pyridazine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide
• PubChem CID: 167442022
• Molecular Formula: C46H57N9O7
• Molecular Weight: 848.02 g/mol
• Exact Mass: 847.44
• IUPAC Name: (E)-N-[4-[1-[6-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]heptanoyl]piperazin-1-yl]pyridazine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide
• SMILES: O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccc(N3CCN(C(=O)CCCCCCOc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)nn2)CC1
• InChI: InChI=1S/C46H57N9O7/c56-41(18-14-34-10-8-22-47-31-34)48-23-5-4-9-33-20-24-54(25-21-33)46(61)37-15-17-40(51-50-37)52-26-28-53(29-27-52)43(58)13-3-1-2-6-30-62-39-12-7-11-35-36(39)32-55(45(35)60)38-16-19-42(57)49-44(38)59/h7-8,10-12,14-15,17-18,22,31,33,38H,1-6,9,13,16,19-21,23-30,32H2,(H,48,56)(H,49,57,59)/b18-14+
• InChIKey: FZZGSDPCCGMCGP-NBVRZTHBSA-N
• XLogP: 4.16
• TPSA: 187.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.02
LogP ≤ 5	4.16
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[1-[6-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]heptanoyl]piperazin-1-yl]pyridazine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide?

The IUPAC name of (E)-N-[4-[1-[6-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]heptanoyl]piperazin-1-yl]pyridazine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide (CID 167442022) is (E)-N-[4-[1-[6-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]heptanoyl]piperazin-1-yl]pyridazine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide.

What is the SMILES notation for (E)-N-[4-[1-[6-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]heptanoyl]piperazin-1-yl]pyridazine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide?

The canonical SMILES for (E)-N-[4-[1-[6-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]heptanoyl]piperazin-1-yl]pyridazine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide is O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccc(N3CCN(C(=O)CCCCCCOc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)nn2)CC1.

What is the InChIKey of (E)-N-[4-[1-[6-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]heptanoyl]piperazin-1-yl]pyridazine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide?

The InChIKey is FZZGSDPCCGMCGP-NBVRZTHBSA-N. The full InChI is InChI=1S/C46H57N9O7/c56-41(18-14-34-10-8-22-47-31-34)48-23-5-4-9-33-20-24-54(25-21-33)46(61)37-15-17-40(51-50-37)52-26-28-53(29-27-52)43(58)13-3-1-2-6-30-62-39-12-7-11-35-36(39)32-55(45(35)60)38-16-19-42(57)49-44(38)59/h7-8,10-12,14-15,17-18,22,31,33,38H,1-6,9,13,16,19-21,23-30,32H2,(H,48,56)(H,49,57,59)/b18-14+.

What are the key properties of (E)-N-[4-[1-[6-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]heptanoyl]piperazin-1-yl]pyridazine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide?

(E)-N-[4-[1-[6-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]heptanoyl]piperazin-1-yl]pyridazine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 848.02 g/mol, XLogP of 4.16, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[1-[6-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]heptanoyl]piperazin-1-yl]pyridazine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 167442022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).