(E)-N-[4-[1-[6-[4-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hex-5-ynyl]piperazin-1-yl]piperidin-1-yl]pyridine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide

C51H61N9O6 — CID 167441678

About (E)-N-[4-[1-[6-[4-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hex-5-ynyl]piperazin-1-yl]piperidin-1-yl]pyridine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[4-[1-[6-[4-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hex-5-ynyl]piperazin-1-yl]piperidin-1-yl]pyridine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 167441678) has the molecular formula C51H61N9O6 and a molecular weight of 896.11 g/mol. Its IUPAC name is (E)-N-[4-[1-[6-[4-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hex-5-ynyl]piperazin-1-yl]piperidin-1-yl]pyridine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-[1-[6-[4-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hex-5-ynyl]piperazin-1-yl]piperidin-1-yl]pyridine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide
• PubChem CID: 167441678
• Molecular Formula: C51H61N9O6
• Molecular Weight: 896.11 g/mol
• Exact Mass: 895.47
• IUPAC Name: (E)-N-[4-[1-[6-[4-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hex-5-ynyl]piperazin-1-yl]piperidin-1-yl]pyridine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide
• SMILES: O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccc(N3CCC(N4CCN(CCCCC#Cc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)nc2)CC1
• InChI: InChI=1S/C51H61N9O6/c61-45(18-14-38-10-8-24-52-35-38)53-25-5-4-9-37-20-27-59(28-21-37)49(64)40-15-17-44(54-36-40)58-29-22-41(23-30-58)57-33-31-56(32-34-57)26-6-2-1-3-11-39-12-7-13-42-47(39)51(66)60(50(42)65)43-16-19-46(62)55-48(43)63/h7-8,10,12-15,17-18,24,35-37,41,43H,1-2,4-6,9,16,19-23,25-34H2,(H,53,61)(H,55,62,63)/b18-14+
• InChIKey: AUCQITDULRVFGA-NBVRZTHBSA-N
• XLogP: 4.54
• TPSA: 168.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.11
LogP ≤ 5	4.54
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[1-[6-[4-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hex-5-ynyl]piperazin-1-yl]piperidin-1-yl]pyridine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide?

The IUPAC name of (E)-N-[4-[1-[6-[4-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hex-5-ynyl]piperazin-1-yl]piperidin-1-yl]pyridine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide (CID 167441678) is (E)-N-[4-[1-[6-[4-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hex-5-ynyl]piperazin-1-yl]piperidin-1-yl]pyridine-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-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hex-5-ynyl]piperazin-1-yl]piperidin-1-yl]pyridine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide?

The canonical SMILES for (E)-N-[4-[1-[6-[4-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hex-5-ynyl]piperazin-1-yl]piperidin-1-yl]pyridine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide is O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccc(N3CCC(N4CCN(CCCCC#Cc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)nc2)CC1.

What is the InChIKey of (E)-N-[4-[1-[6-[4-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hex-5-ynyl]piperazin-1-yl]piperidin-1-yl]pyridine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide?

The InChIKey is AUCQITDULRVFGA-NBVRZTHBSA-N. The full InChI is InChI=1S/C51H61N9O6/c61-45(18-14-38-10-8-24-52-35-38)53-25-5-4-9-37-20-27-59(28-21-37)49(64)40-15-17-44(54-36-40)58-29-22-41(23-30-58)57-33-31-56(32-34-57)26-6-2-1-3-11-39-12-7-13-42-47(39)51(66)60(50(42)65)43-16-19-46(62)55-48(43)63/h7-8,10,12-15,17-18,24,35-37,41,43H,1-2,4-6,9,16,19-23,25-34H2,(H,53,61)(H,55,62,63)/b18-14+.

What are the key properties of (E)-N-[4-[1-[6-[4-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hex-5-ynyl]piperazin-1-yl]piperidin-1-yl]pyridine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide?

(E)-N-[4-[1-[6-[4-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hex-5-ynyl]piperazin-1-yl]piperidin-1-yl]pyridine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 896.11 g/mol, XLogP of 4.54, 15 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-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hex-5-ynyl]piperazin-1-yl]piperidin-1-yl]pyridine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 167441678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).