(E)-N-[4-[1-[4-[4-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptanoyl]piperazin-1-yl]benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide

C48H57N7O8 — CID 167442088

About (E)-N-[4-[1-[4-[4-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptanoyl]piperazin-1-yl]benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[4-[1-[4-[4-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptanoyl]piperazin-1-yl]benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 167442088) has the molecular formula C48H57N7O8 and a molecular weight of 860.02 g/mol. Its IUPAC name is (E)-N-[4-[1-[4-[4-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptanoyl]piperazin-1-yl]benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-[1-[4-[4-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptanoyl]piperazin-1-yl]benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide
• PubChem CID: 167442088
• Molecular Formula: C48H57N7O8
• Molecular Weight: 860.02 g/mol
• Exact Mass: 859.43
• IUPAC Name: (E)-N-[4-[1-[4-[4-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptanoyl]piperazin-1-yl]benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide
• SMILES: O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccc(N3CCN(C(=O)CCCCCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)CC1
• InChI: InChI=1S/C48H57N7O8/c56-41(20-14-35-10-8-24-49-33-35)50-25-5-4-9-34-22-26-54(27-23-34)46(60)36-15-17-37(18-16-36)52-28-30-53(31-29-52)43(58)13-3-1-2-6-32-63-40-12-7-11-38-44(40)48(62)55(47(38)61)39-19-21-42(57)51-45(39)59/h7-8,10-12,14-18,20,24,33-34,39H,1-6,9,13,19,21-23,25-32H2,(H,50,56)(H,51,57,59)/b20-14+
• InChIKey: LGCMXMDBYLNSDG-XSFVSMFZSA-N
• XLogP: 5.01
• TPSA: 178.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.02
LogP ≤ 5	5.01
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'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[1-[4-[4-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptanoyl]piperazin-1-yl]benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide?

The IUPAC name of (E)-N-[4-[1-[4-[4-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptanoyl]piperazin-1-yl]benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide (CID 167442088) is (E)-N-[4-[1-[4-[4-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptanoyl]piperazin-1-yl]benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide.

What is the SMILES notation for (E)-N-[4-[1-[4-[4-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptanoyl]piperazin-1-yl]benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide?

The canonical SMILES for (E)-N-[4-[1-[4-[4-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptanoyl]piperazin-1-yl]benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide is O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccc(N3CCN(C(=O)CCCCCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)CC1.

What is the InChIKey of (E)-N-[4-[1-[4-[4-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptanoyl]piperazin-1-yl]benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide?

The InChIKey is LGCMXMDBYLNSDG-XSFVSMFZSA-N. The full InChI is InChI=1S/C48H57N7O8/c56-41(20-14-35-10-8-24-49-33-35)50-25-5-4-9-34-22-26-54(27-23-34)46(60)36-15-17-37(18-16-36)52-28-30-53(31-29-52)43(58)13-3-1-2-6-32-63-40-12-7-11-38-44(40)48(62)55(47(38)61)39-19-21-42(57)51-45(39)59/h7-8,10-12,14-18,20,24,33-34,39H,1-6,9,13,19,21-23,25-32H2,(H,50,56)(H,51,57,59)/b20-14+.

What are the key properties of (E)-N-[4-[1-[4-[4-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptanoyl]piperazin-1-yl]benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide?

(E)-N-[4-[1-[4-[4-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptanoyl]piperazin-1-yl]benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 860.02 g/mol, XLogP of 5.01, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[1-[4-[4-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptanoyl]piperazin-1-yl]benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 167442088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).