(E)-11-[6-imino-5-methyl-3-[4-[[4-methyl-2-[11-oxo-11-(4-pyrimidin-2-ylpiperazin-1-yl)undecyl]-6-phenylpyridazin-3-ylidene]amino]phenyl]pyridazin-1-yl]-N-(6-phenyl-4,5-didehydropyridazin-3-yl)undec-10-enamide

C62H73N13O2 — CID 142217029

About (E)-11-[6-imino-5-methyl-3-[4-[[4-methyl-2-[11-oxo-11-(4-pyrimidin-2-ylpiperazin-1-yl)undecyl]-6-phenylpyridazin-3-ylidene]amino]phenyl]pyridazin-1-yl]-N-(6-phenyl-4,5-didehydropyridazin-3-yl)undec-10-enamide

(E)-11-[6-imino-5-methyl-3-[4-[[4-methyl-2-[11-oxo-11-(4-pyrimidin-2-ylpiperazin-1-yl)undecyl]-6-phenylpyridazin-3-ylidene]amino]phenyl]pyridazin-1-yl]-N-(6-phenyl-4,5-didehydropyridazin-3-yl)undec-10-enamide (PubChem CID 142217029) has the molecular formula C62H73N13O2 and a molecular weight of 1032.36 g/mol. Its IUPAC name is (E)-11-[6-imino-5-methyl-3-[4-[[4-methyl-2-[11-oxo-11-(4-pyrimidin-2-ylpiperazin-1-yl)undecyl]-6-phenylpyridazin-3-ylidene]amino]phenyl]pyridazin-1-yl]-N-(6-phenyl-4,5-didehydropyridazin-3-yl)undec-10-enamide.

Molecular Properties

• Compound Name: (E)-11-[6-imino-5-methyl-3-[4-[[4-methyl-2-[11-oxo-11-(4-pyrimidin-2-ylpiperazin-1-yl)undecyl]-6-phenylpyridazin-3-ylidene]amino]phenyl]pyridazin-1-yl]-N-(6-phenyl-4,5-didehydropyridazin-3-yl)undec-10-enamide
• PubChem CID: 142217029
• Molecular Formula: C62H73N13O2
• Molecular Weight: 1032.36 g/mol
• Exact Mass: 1031.60
• IUPAC Name: (E)-11-[6-imino-5-methyl-3-[4-[[4-methyl-2-[11-oxo-11-(4-pyrimidin-2-ylpiperazin-1-yl)undecyl]-6-phenylpyridazin-3-ylidene]amino]phenyl]pyridazin-1-yl]-N-(6-phenyl-4,5-didehydropyridazin-3-yl)undec-10-enamide
• SMILES: [H]/N=c1\c(C)cc(-c2ccc(/N=c3/c(C)cc(-c4ccccc4)nn3CCCCCCCCCCC(=O)N3CCN(c4ncccn4)CC3)cc2)nn1/C=C/CCCCCCCCC(=O)Nc1c#cc(-c2ccccc2)nn1
• InChI: InChI=1S/C62H73N13O2/c1-48-46-55(70-74(60(48)63)40-23-13-9-5-3-7-11-21-30-58(76)67-57-37-36-54(68-69-57)50-26-17-15-18-27-50)52-32-34-53(35-33-52)66-61-49(2)47-56(51-28-19-16-20-29-51)71-75(61)41-24-14-10-6-4-8-12-22-31-59(77)72-42-44-73(45-43-72)62-64-38-25-39-65-62/h15-20,23,25-29,32-35,38-40,46-47,63H,3-14,21-22,24,30-31,41-45H2,1-2H3,(H,67,69,76)/b40-23+,63-60+,66-61-
• InChIKey: UWGVYXJCKCCOKS-VCVZFQQHSA-N
• XLogP: 11.68
• TPSA: 176.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1032.36
LogP ≤ 5	11.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-11-[6-imino-5-methyl-3-[4-[[4-methyl-2-[11-oxo-11-(4-pyrimidin-2-ylpiperazin-1-yl)undecyl]-6-phenylpyridazin-3-ylidene]amino]phenyl]pyridazin-1-yl]-N-(6-phenyl-4,5-didehydropyridazin-3-yl)undec-10-enamide?

The IUPAC name of (E)-11-[6-imino-5-methyl-3-[4-[[4-methyl-2-[11-oxo-11-(4-pyrimidin-2-ylpiperazin-1-yl)undecyl]-6-phenylpyridazin-3-ylidene]amino]phenyl]pyridazin-1-yl]-N-(6-phenyl-4,5-didehydropyridazin-3-yl)undec-10-enamide (CID 142217029) is (E)-11-[6-imino-5-methyl-3-[4-[[4-methyl-2-[11-oxo-11-(4-pyrimidin-2-ylpiperazin-1-yl)undecyl]-6-phenylpyridazin-3-ylidene]amino]phenyl]pyridazin-1-yl]-N-(6-phenyl-4,5-didehydropyridazin-3-yl)undec-10-enamide.

What is the SMILES notation for (E)-11-[6-imino-5-methyl-3-[4-[[4-methyl-2-[11-oxo-11-(4-pyrimidin-2-ylpiperazin-1-yl)undecyl]-6-phenylpyridazin-3-ylidene]amino]phenyl]pyridazin-1-yl]-N-(6-phenyl-4,5-didehydropyridazin-3-yl)undec-10-enamide?

The canonical SMILES for (E)-11-[6-imino-5-methyl-3-[4-[[4-methyl-2-[11-oxo-11-(4-pyrimidin-2-ylpiperazin-1-yl)undecyl]-6-phenylpyridazin-3-ylidene]amino]phenyl]pyridazin-1-yl]-N-(6-phenyl-4,5-didehydropyridazin-3-yl)undec-10-enamide is [H]/N=c1\c(C)cc(-c2ccc(/N=c3/c(C)cc(-c4ccccc4)nn3CCCCCCCCCCC(=O)N3CCN(c4ncccn4)CC3)cc2)nn1/C=C/CCCCCCCCC(=O)Nc1c#cc(-c2ccccc2)nn1.

What is the InChIKey of (E)-11-[6-imino-5-methyl-3-[4-[[4-methyl-2-[11-oxo-11-(4-pyrimidin-2-ylpiperazin-1-yl)undecyl]-6-phenylpyridazin-3-ylidene]amino]phenyl]pyridazin-1-yl]-N-(6-phenyl-4,5-didehydropyridazin-3-yl)undec-10-enamide?

The InChIKey is UWGVYXJCKCCOKS-VCVZFQQHSA-N. The full InChI is InChI=1S/C62H73N13O2/c1-48-46-55(70-74(60(48)63)40-23-13-9-5-3-7-11-21-30-58(76)67-57-37-36-54(68-69-57)50-26-17-15-18-27-50)52-32-34-53(35-33-52)66-61-49(2)47-56(51-28-19-16-20-29-51)71-75(61)41-24-14-10-6-4-8-12-22-31-59(77)72-42-44-73(45-43-72)62-64-38-25-39-65-62/h15-20,23,25-29,32-35,38-40,46-47,63H,3-14,21-22,24,30-31,41-45H2,1-2H3,(H,67,69,76)/b40-23+,63-60+,66-61-.

What are the key properties of (E)-11-[6-imino-5-methyl-3-[4-[[4-methyl-2-[11-oxo-11-(4-pyrimidin-2-ylpiperazin-1-yl)undecyl]-6-phenylpyridazin-3-ylidene]amino]phenyl]pyridazin-1-yl]-N-(6-phenyl-4,5-didehydropyridazin-3-yl)undec-10-enamide?

(E)-11-[6-imino-5-methyl-3-[4-[[4-methyl-2-[11-oxo-11-(4-pyrimidin-2-ylpiperazin-1-yl)undecyl]-6-phenylpyridazin-3-ylidene]amino]phenyl]pyridazin-1-yl]-N-(6-phenyl-4,5-didehydropyridazin-3-yl)undec-10-enamide has a molecular weight of 1032.36 g/mol, XLogP of 11.68, 27 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-11-[6-imino-5-methyl-3-[4-[[4-methyl-2-[11-oxo-11-(4-pyrimidin-2-ylpiperazin-1-yl)undecyl]-6-phenylpyridazin-3-ylidene]amino]phenyl]pyridazin-1-yl]-N-(6-phenyl-4,5-didehydropyridazin-3-yl)undec-10-enamide is sourced from PubChem (CID 142217029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).