2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[(2E,4Z)-5-(methylideneamino)-6-[[2-(2-methyl-3-oxo-1,6-dihydropyridazin-6-yl)-1,3-benzoxazol-5-yl]amino]hexa-2,4-dien-2-yl]oxyethoxy]ethoxy]ethylamino]isoindole-1,3-dione

C38H42N8O9 — CID 167272685

About 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[(2E,4Z)-5-(methylideneamino)-6-[[2-(2-methyl-3-oxo-1,6-dihydropyridazin-6-yl)-1,3-benzoxazol-5-yl]amino]hexa-2,4-dien-2-yl]oxyethoxy]ethoxy]ethylamino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[(2E,4Z)-5-(methylideneamino)-6-[[2-(2-methyl-3-oxo-1,6-dihydropyridazin-6-yl)-1,3-benzoxazol-5-yl]amino]hexa-2,4-dien-2-yl]oxyethoxy]ethoxy]ethylamino]isoindole-1,3-dione (PubChem CID 167272685) has the molecular formula C38H42N8O9 and a molecular weight of 754.80 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[(2E,4Z)-5-(methylideneamino)-6-[[2-(2-methyl-3-oxo-1,6-dihydropyridazin-6-yl)-1,3-benzoxazol-5-yl]amino]hexa-2,4-dien-2-yl]oxyethoxy]ethoxy]ethylamino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[(2E,4Z)-5-(methylideneamino)-6-[[2-(2-methyl-3-oxo-1,6-dihydropyridazin-6-yl)-1,3-benzoxazol-5-yl]amino]hexa-2,4-dien-2-yl]oxyethoxy]ethoxy]ethylamino]isoindole-1,3-dione
• PubChem CID: 167272685
• Molecular Formula: C38H42N8O9
• Molecular Weight: 754.80 g/mol
• Exact Mass: 754.31
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[(2E,4Z)-5-(methylideneamino)-6-[[2-(2-methyl-3-oxo-1,6-dihydropyridazin-6-yl)-1,3-benzoxazol-5-yl]amino]hexa-2,4-dien-2-yl]oxyethoxy]ethoxy]ethylamino]isoindole-1,3-dione
• SMILES: C=N/C(=C\C=C(/C)OCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)CNc1ccc2oc(C3C=CC(=O)N(C)N3)nc2c1
• InChI: InChI=1S/C38H42N8O9/c1-23(7-8-25(39-2)22-41-24-9-12-31-29(21-24)42-36(55-31)28-10-14-33(48)45(3)44-28)54-20-19-53-18-17-52-16-15-40-27-6-4-5-26-34(27)38(51)46(37(26)50)30-11-13-32(47)43-35(30)49/h4-10,12,14,21,28,30,40-41,44H,2,11,13,15-20,22H2,1,3H3,(H,43,47,49)/b23-7+,25-8-
• InChIKey: JMCURXCRISGSLS-URLDHKAHSA-N
• XLogP: 2.87
• TPSA: 206.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.80
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[(2E,4Z)-5-(methylideneamino)-6-[[2-(2-methyl-3-oxo-1,6-dihydropyridazin-6-yl)-1,3-benzoxazol-5-yl]amino]hexa-2,4-dien-2-yl]oxyethoxy]ethoxy]ethylamino]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[(2E,4Z)-5-(methylideneamino)-6-[[2-(2-methyl-3-oxo-1,6-dihydropyridazin-6-yl)-1,3-benzoxazol-5-yl]amino]hexa-2,4-dien-2-yl]oxyethoxy]ethoxy]ethylamino]isoindole-1,3-dione (CID 167272685) is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[(2E,4Z)-5-(methylideneamino)-6-[[2-(2-methyl-3-oxo-1,6-dihydropyridazin-6-yl)-1,3-benzoxazol-5-yl]amino]hexa-2,4-dien-2-yl]oxyethoxy]ethoxy]ethylamino]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[(2E,4Z)-5-(methylideneamino)-6-[[2-(2-methyl-3-oxo-1,6-dihydropyridazin-6-yl)-1,3-benzoxazol-5-yl]amino]hexa-2,4-dien-2-yl]oxyethoxy]ethoxy]ethylamino]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[(2E,4Z)-5-(methylideneamino)-6-[[2-(2-methyl-3-oxo-1,6-dihydropyridazin-6-yl)-1,3-benzoxazol-5-yl]amino]hexa-2,4-dien-2-yl]oxyethoxy]ethoxy]ethylamino]isoindole-1,3-dione is C=N/C(=C\C=C(/C)OCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)CNc1ccc2oc(C3C=CC(=O)N(C)N3)nc2c1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[(2E,4Z)-5-(methylideneamino)-6-[[2-(2-methyl-3-oxo-1,6-dihydropyridazin-6-yl)-1,3-benzoxazol-5-yl]amino]hexa-2,4-dien-2-yl]oxyethoxy]ethoxy]ethylamino]isoindole-1,3-dione?

The InChIKey is JMCURXCRISGSLS-URLDHKAHSA-N. The full InChI is InChI=1S/C38H42N8O9/c1-23(7-8-25(39-2)22-41-24-9-12-31-29(21-24)42-36(55-31)28-10-14-33(48)45(3)44-28)54-20-19-53-18-17-52-16-15-40-27-6-4-5-26-34(27)38(51)46(37(26)50)30-11-13-32(47)43-35(30)49/h4-10,12,14,21,28,30,40-41,44H,2,11,13,15-20,22H2,1,3H3,(H,43,47,49)/b23-7+,25-8-.

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[(2E,4Z)-5-(methylideneamino)-6-[[2-(2-methyl-3-oxo-1,6-dihydropyridazin-6-yl)-1,3-benzoxazol-5-yl]amino]hexa-2,4-dien-2-yl]oxyethoxy]ethoxy]ethylamino]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[(2E,4Z)-5-(methylideneamino)-6-[[2-(2-methyl-3-oxo-1,6-dihydropyridazin-6-yl)-1,3-benzoxazol-5-yl]amino]hexa-2,4-dien-2-yl]oxyethoxy]ethoxy]ethylamino]isoindole-1,3-dione has a molecular weight of 754.80 g/mol, XLogP of 2.87, 18 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[(2E,4Z)-5-(methylideneamino)-6-[[2-(2-methyl-3-oxo-1,6-dihydropyridazin-6-yl)-1,3-benzoxazol-5-yl]amino]hexa-2,4-dien-2-yl]oxyethoxy]ethoxy]ethylamino]isoindole-1,3-dione is sourced from PubChem (CID 167272685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).