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

C50H66N10O10 — CID 167441702

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

(E)-N-[4-[1-[6-[4-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]pyridazine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 167441702) has the molecular formula C50H66N10O10 and a molecular weight of 967.14 g/mol. Its IUPAC name is (E)-N-[4-[1-[6-[4-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]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-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]pyridazine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide
• PubChem CID: 167441702
• Molecular Formula: C50H66N10O10
• Molecular Weight: 967.14 g/mol
• Exact Mass: 966.50
• IUPAC Name: (E)-N-[4-[1-[6-[4-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]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)CCOCCOCCOCCOCCNc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)nn2)CC1
• InChI: InChI=1S/C50H66N10O10/c61-45(13-9-38-6-4-18-51-35-38)53-19-2-1-5-37-15-21-59(22-16-37)50(66)42-10-12-44(56-55-42)57-23-25-58(26-24-57)47(63)17-27-67-29-31-69-33-34-70-32-30-68-28-20-52-41-8-3-7-39-40(41)36-60(49(39)65)43-11-14-46(62)54-48(43)64/h3-4,6-10,12-13,18,35,37,43,52H,1-2,5,11,14-17,19-34,36H2,(H,53,61)(H,54,62,64)/b13-9+
• InChIKey: UQCMOZZWSXEADW-UKTHLTGXSA-N
• XLogP: 2.70
• TPSA: 227.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	967.14
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]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-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]pyridazine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide (CID 167441702) is (E)-N-[4-[1-[6-[4-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]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-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]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-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]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)CCOCCOCCOCCOCCNc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)nn2)CC1.

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

The InChIKey is UQCMOZZWSXEADW-UKTHLTGXSA-N. The full InChI is InChI=1S/C50H66N10O10/c61-45(13-9-38-6-4-18-51-35-38)53-19-2-1-5-37-15-21-59(22-16-37)50(66)42-10-12-44(56-55-42)57-23-25-58(26-24-57)47(63)17-27-67-29-31-69-33-34-70-32-30-68-28-20-52-41-8-3-7-39-40(41)36-60(49(39)65)43-11-14-46(62)54-48(43)64/h3-4,6-10,12-13,18,35,37,43,52H,1-2,5,11,14-17,19-34,36H2,(H,53,61)(H,54,62,64)/b13-9+.

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

(E)-N-[4-[1-[6-[4-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]pyridazine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 967.14 g/mol, XLogP of 2.70, 26 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[1-[6-[4-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]pyridazine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 167441702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).