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

C41H48N10O6 — CID 167441948

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

(E)-N-[4-[1-[6-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]piperazin-1-yl]pyridazine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 167441948) has the molecular formula C41H48N10O6 and a molecular weight of 776.90 g/mol. Its IUPAC name is (E)-N-[4-[1-[6-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]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-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]piperazin-1-yl]pyridazine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide
• PubChem CID: 167441948
• Molecular Formula: C41H48N10O6
• Molecular Weight: 776.90 g/mol
• Exact Mass: 776.38
• IUPAC Name: (E)-N-[4-[1-[6-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]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)CNc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)nn2)CC1
• InChI: InChI=1S/C41H48N10O6/c52-36(13-9-29-6-4-17-42-25-29)43-18-2-1-5-28-15-19-50(20-16-28)41(57)33-10-12-35(47-46-33)48-21-23-49(24-22-48)38(54)26-44-32-8-3-7-30-31(32)27-51(40(30)56)34-11-14-37(53)45-39(34)55/h3-4,6-10,12-13,17,25,28,34,44H,1-2,5,11,14-16,18-24,26-27H2,(H,43,52)(H,45,53,55)/b13-9+
• InChIKey: KGNKWZDXZJJJPO-UKTHLTGXSA-N
• XLogP: 2.25
• TPSA: 190.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.90
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	3
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-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]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-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]piperazin-1-yl]pyridazine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide (CID 167441948) is (E)-N-[4-[1-[6-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]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-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]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-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]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)CNc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)nn2)CC1.

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

The InChIKey is KGNKWZDXZJJJPO-UKTHLTGXSA-N. The full InChI is InChI=1S/C41H48N10O6/c52-36(13-9-29-6-4-17-42-25-29)43-18-2-1-5-28-15-19-50(20-16-28)41(57)33-10-12-35(47-46-33)48-21-23-49(24-22-48)38(54)26-44-32-8-3-7-30-31(32)27-51(40(30)56)34-11-14-37(53)45-39(34)55/h3-4,6-10,12-13,17,25,28,34,44H,1-2,5,11,14-16,18-24,26-27H2,(H,43,52)(H,45,53,55)/b13-9+.

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

(E)-N-[4-[1-[6-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]piperazin-1-yl]pyridazine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 776.90 g/mol, XLogP of 2.25, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[1-[6-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]piperazin-1-yl]pyridazine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 167441948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).