(E)-N-[4-[1-[6-[4-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]octyl]piperazin-1-yl]piperidin-1-yl]pyridine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide

C53H71N9O6 — CID 167441934

About (E)-N-[4-[1-[6-[4-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]octyl]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-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]octyl]piperazin-1-yl]piperidin-1-yl]pyridine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 167441934) has the molecular formula C53H71N9O6 and a molecular weight of 930.21 g/mol. Its IUPAC name is (E)-N-[4-[1-[6-[4-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]octyl]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-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]octyl]piperazin-1-yl]piperidin-1-yl]pyridine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide
• PubChem CID: 167441934
• Molecular Formula: C53H71N9O6
• Molecular Weight: 930.21 g/mol
• Exact Mass: 929.55
• IUPAC Name: (E)-N-[4-[1-[6-[4-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]octyl]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(CCCCCCCCOc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)nc2)CC1
• InChI: InChI=1S/C53H71N9O6/c63-49(19-15-41-12-10-25-54-37-41)55-26-6-5-11-40-21-28-61(29-22-40)52(66)42-16-18-48(56-38-42)60-30-23-43(24-31-60)59-34-32-58(33-35-59)27-7-3-1-2-4-8-36-68-47-14-9-13-44-45(47)39-62(53(44)67)46-17-20-50(64)57-51(46)65/h9-10,12-16,18-19,25,37-38,40,43,46H,1-8,11,17,20-24,26-36,39H2,(H,55,63)(H,57,64,65)/b19-15+
• InChIKey: QLIHOFLVMQWDLZ-XDJHFCHBSA-N
• XLogP: 6.10
• TPSA: 160.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.21
LogP ≤ 5	6.10
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-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]octyl]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-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]octyl]piperazin-1-yl]piperidin-1-yl]pyridine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide (CID 167441934) is (E)-N-[4-[1-[6-[4-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]octyl]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-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]octyl]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-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]octyl]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(CCCCCCCCOc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)nc2)CC1.

What is the InChIKey of (E)-N-[4-[1-[6-[4-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]octyl]piperazin-1-yl]piperidin-1-yl]pyridine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide?

The InChIKey is QLIHOFLVMQWDLZ-XDJHFCHBSA-N. The full InChI is InChI=1S/C53H71N9O6/c63-49(19-15-41-12-10-25-54-37-41)55-26-6-5-11-40-21-28-61(29-22-40)52(66)42-16-18-48(56-38-42)60-30-23-43(24-31-60)59-34-32-58(33-35-59)27-7-3-1-2-4-8-36-68-47-14-9-13-44-45(47)39-62(53(44)67)46-17-20-50(64)57-51(46)65/h9-10,12-16,18-19,25,37-38,40,43,46H,1-8,11,17,20-24,26-36,39H2,(H,55,63)(H,57,64,65)/b19-15+.

What are the key properties of (E)-N-[4-[1-[6-[4-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]octyl]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-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]octyl]piperazin-1-yl]piperidin-1-yl]pyridine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 930.21 g/mol, XLogP of 6.10, 21 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-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]octyl]piperazin-1-yl]piperidin-1-yl]pyridine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 167441934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).