(E)-N-[4-[1-[6-[4-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynyl]piperazin-1-yl]pyridine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide

C47H56N8O5 — CID 167441782

About (E)-N-[4-[1-[6-[4-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynyl]piperazin-1-yl]pyridine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[4-[1-[6-[4-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynyl]piperazin-1-yl]pyridine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 167441782) has the molecular formula C47H56N8O5 and a molecular weight of 813.02 g/mol. Its IUPAC name is (E)-N-[4-[1-[6-[4-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynyl]piperazin-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-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynyl]piperazin-1-yl]pyridine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide
• PubChem CID: 167441782
• Molecular Formula: C47H56N8O5
• Molecular Weight: 813.02 g/mol
• Exact Mass: 812.44
• IUPAC Name: (E)-N-[4-[1-[6-[4-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynyl]piperazin-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(N3CCN(CCCCCC#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)nc2)CC1
• InChI: InChI=1S/C47H56N8O5/c56-43(19-15-36-11-9-23-48-32-36)49-24-6-5-10-35-21-26-54(27-22-35)46(59)38-16-18-42(50-33-38)53-30-28-52(29-31-53)25-7-3-1-2-4-12-37-13-8-14-39-40(37)34-55(47(39)60)41-17-20-44(57)51-45(41)58/h8-9,11,13-16,18-19,23,32-33,35,41H,1-3,5-7,10,17,20-22,24-31,34H2,(H,49,56)(H,51,57,58)/b19-15+
• InChIKey: CMBCDUJDOQZIID-XDJHFCHBSA-N
• XLogP: 4.82
• TPSA: 148.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	813.02
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynyl]piperazin-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-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynyl]piperazin-1-yl]pyridine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide (CID 167441782) is (E)-N-[4-[1-[6-[4-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynyl]piperazin-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-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynyl]piperazin-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-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynyl]piperazin-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(N3CCN(CCCCCC#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)nc2)CC1.

What is the InChIKey of (E)-N-[4-[1-[6-[4-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynyl]piperazin-1-yl]pyridine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide?

The InChIKey is CMBCDUJDOQZIID-XDJHFCHBSA-N. The full InChI is InChI=1S/C47H56N8O5/c56-43(19-15-36-11-9-23-48-32-36)49-24-6-5-10-35-21-26-54(27-22-35)46(59)38-16-18-42(50-33-38)53-30-28-52(29-31-53)25-7-3-1-2-4-12-37-13-8-14-39-40(37)34-55(47(39)60)41-17-20-44(57)51-45(41)58/h8-9,11,13-16,18-19,23,32-33,35,41H,1-3,5-7,10,17,20-22,24-31,34H2,(H,49,56)(H,51,57,58)/b19-15+.

What are the key properties of (E)-N-[4-[1-[6-[4-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynyl]piperazin-1-yl]pyridine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide?

(E)-N-[4-[1-[6-[4-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynyl]piperazin-1-yl]pyridine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 813.02 g/mol, XLogP of 4.82, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[1-[6-[4-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynyl]piperazin-1-yl]pyridine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 167441782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).