(E)-N-[4-[1-[4-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynyl]piperazin-1-yl]benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide

C49H59N7O5 — CID 167312257

IUPAC(E)-N-[4-[1-[4-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynyl]piperazin-1-yl]benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide
SMILESO=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccc(N3CCN(CCCCCCC#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)cc2)CC1
InChIInChI=1S/C49H59N7O5/c57-45(22-16-38-12-10-26-50-35-38)51-27-7-6-11-37-24-29-55(30-25-37)48(60)40-17-19-41(20-18-40)54-33-31-53(32-34-54)28-8-4-2-1-3-5-13-39-14-9-15-42-43(39)36-56(49(42)61)44-21-23-46(58)52-47(44)59/h9-10,12,14-20,22,26,35,37,44H,1-4,6-8,11,21,23-25,27-34,36H2,(H,51,57)(H,52,58,59)/b22-16+
InChIKeyJTTGVFCANBFLCE-CJLVFECKSA-N
MW826.05 g/mol
LogP5.82
Rot. Bonds16

About (E)-N-[4-[1-[4-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynyl]piperazin-1-yl]benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[4-[1-[4-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynyl]piperazin-1-yl]benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 167312257) has the molecular formula C49H59N7O5 and a molecular weight of 826.05 g/mol. Its IUPAC name is (E)-N-[4-[1-[4-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynyl]piperazin-1-yl]benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[1-[4-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynyl]piperazin-1-yl]benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID167312257
Molecular FormulaC49H59N7O5
Molecular Weight826.05 g/mol
Exact Mass825.46
IUPAC Name(E)-N-[4-[1-[4-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynyl]piperazin-1-yl]benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide
SMILESO=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccc(N3CCN(CCCCCCC#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)cc2)CC1
InChIInChI=1S/C49H59N7O5/c57-45(22-16-38-12-10-26-50-35-38)51-27-7-6-11-37-24-29-55(30-25-37)48(60)40-17-19-41(20-18-40)54-33-31-53(32-34-54)28-8-4-2-1-3-5-13-39-14-9-15-42-43(39)36-56(49(42)61)44-21-23-46(58)52-47(44)59/h9-10,12,14-20,22,26,35,37,44H,1-4,6-8,11,21,23-25,27-34,36H2,(H,51,57)(H,52,58,59)/b22-16+
InChIKeyJTTGVFCANBFLCE-CJLVFECKSA-N
XLogP5.82
TPSA135.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.05
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

Analyze (E)-N-[4-[1-[4-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynyl]piperazin-1-yl]benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[1-[4-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynyl]piperazin-1-yl]benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[4-[1-[4-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynyl]piperazin-1-yl]benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide (CID 167312257) is (E)-N-[4-[1-[4-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynyl]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-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynyl]piperazin-1-yl]benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[4-[1-[4-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynyl]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(CCCCCCC#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)cc2)CC1.
What is the InChIKey of (E)-N-[4-[1-[4-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynyl]piperazin-1-yl]benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is JTTGVFCANBFLCE-CJLVFECKSA-N. The full InChI is InChI=1S/C49H59N7O5/c57-45(22-16-38-12-10-26-50-35-38)51-27-7-6-11-37-24-29-55(30-25-37)48(60)40-17-19-41(20-18-40)54-33-31-53(32-34-54)28-8-4-2-1-3-5-13-39-14-9-15-42-43(39)36-56(49(42)61)44-21-23-46(58)52-47(44)59/h9-10,12,14-20,22,26,35,37,44H,1-4,6-8,11,21,23-25,27-34,36H2,(H,51,57)(H,52,58,59)/b22-16+.
What are the key properties of (E)-N-[4-[1-[4-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynyl]piperazin-1-yl]benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[4-[1-[4-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynyl]piperazin-1-yl]benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 826.05 g/mol, XLogP of 5.82, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[1-[4-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynyl]piperazin-1-yl]benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 167312257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).