(E)-N-[4-[1-[6-[4-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]ethynyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide

C48H51N9O5 — CID 167441536

About (E)-N-[4-[1-[6-[4-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]ethynyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[4-[1-[6-[4-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]ethynyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 167441536) has the molecular formula C48H51N9O5 and a molecular weight of 833.99 g/mol. Its IUPAC name is (E)-N-[4-[1-[6-[4-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]ethynyl]phenyl]methyl]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-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]ethynyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide
• PubChem CID: 167441536
• Molecular Formula: C48H51N9O5
• Molecular Weight: 833.99 g/mol
• Exact Mass: 833.40
• IUPAC Name: (E)-N-[4-[1-[6-[4-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]ethynyl]phenyl]methyl]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(Cc4ccc(C#Cc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6)cc4)CC3)nn2)CC1
• InChI: InChI=1S/C48H51N9O5/c58-44(18-13-37-5-3-22-49-31-37)50-23-2-1-4-34-20-24-56(25-21-34)48(62)41-15-17-43(53-52-41)55-28-26-54(27-29-55)32-38-10-7-35(8-11-38)6-9-36-12-14-39-33-57(47(61)40(39)30-36)42-16-19-45(59)51-46(42)60/h3,5,7-8,10-15,17-18,22,30-31,34,42H,1-2,4,16,19-21,23-29,32-33H2,(H,50,58)(H,51,59,60)/b18-13+
• InChIKey: BFJXYPKTUNQMFO-QGOAFFKASA-N
• XLogP: 4.21
• TPSA: 161.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	833.99
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[1-[6-[4-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]ethynyl]phenyl]methyl]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-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]ethynyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide (CID 167441536) is (E)-N-[4-[1-[6-[4-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]ethynyl]phenyl]methyl]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-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]ethynyl]phenyl]methyl]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-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]ethynyl]phenyl]methyl]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(Cc4ccc(C#Cc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6)cc4)CC3)nn2)CC1.

What is the InChIKey of (E)-N-[4-[1-[6-[4-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]ethynyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide?

The InChIKey is BFJXYPKTUNQMFO-QGOAFFKASA-N. The full InChI is InChI=1S/C48H51N9O5/c58-44(18-13-37-5-3-22-49-31-37)50-23-2-1-4-34-20-24-56(25-21-34)48(62)41-15-17-43(53-52-41)55-28-26-54(27-29-55)32-38-10-7-35(8-11-38)6-9-36-12-14-39-33-57(47(61)40(39)30-36)42-16-19-45(59)51-46(42)60/h3,5,7-8,10-15,17-18,22,30-31,34,42H,1-2,4,16,19-21,23-29,32-33H2,(H,50,58)(H,51,59,60)/b18-13+.

What are the key properties of (E)-N-[4-[1-[6-[4-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]ethynyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide?

(E)-N-[4-[1-[6-[4-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]ethynyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 833.99 g/mol, XLogP of 4.21, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[1-[6-[4-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]ethynyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 167441536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).