(4-methoxyphenyl)methyl 3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[5-[4-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]pentyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]pyridine-2-carboxylate

C80H101N15O13SSi — CID 164864152

About (4-methoxyphenyl)methyl 3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[5-[4-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]pentyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]pyridine-2-carboxylate

(4-methoxyphenyl)methyl 3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[5-[4-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]pentyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]pyridine-2-carboxylate (PubChem CID 164864152) has the molecular formula C80H101N15O13SSi and a molecular weight of 1540.93 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[5-[4-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]pentyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl 3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[5-[4-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]pentyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]pyridine-2-carboxylate
• PubChem CID: 164864152
• Molecular Formula: C80H101N15O13SSi
• Molecular Weight: 1540.93 g/mol
• Exact Mass: 1539.72
• IUPAC Name: (4-methoxyphenyl)methyl 3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[5-[4-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]pentyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]pyridine-2-carboxylate
• SMILES: COc1ccc(COC(=O)c2nc(N(CCCCCn3cc(COCCOCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nn3)c3cc(C)c(/N=c4/sc5ccccc5n4COCC[Si](C)(C)C)nn3)ccc2-c2cnn(CC34CC5(C)CC(C)(C3)CC(OCCN(C)C)(C5)C4)c2C)cc1
• InChI: InChI=1S/C80H101N15O13SSi/c1-53-39-66(87-88-71(53)85-76-93(52-105-37-38-110(8,9)10)61-18-12-13-20-64(61)109-76)92(31-15-11-14-30-91-41-56(86-89-91)43-104-36-35-103-33-29-81-68(97)44-106-63-19-16-17-59-69(63)74(100)95(73(59)99)62-26-28-67(96)84-72(62)98)65-27-25-58(70(83-65)75(101)107-42-55-21-23-57(102-7)24-22-55)60-40-82-94(54(60)2)51-79-46-77(3)45-78(4,47-79)49-80(48-77,50-79)108-34-32-90(5)6/h12-13,16-25,27,39-41,62H,11,14-15,26,28-38,42-52H2,1-10H3,(H,81,97)(H,84,96,98)/b85-76+
• InChIKey: ZNPRMFWFWREWFC-NNUYUDCCSA-N
• XLogP: 10.71
• TPSA: 305.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 37
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1540.93
LogP ≤ 5	10.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[5-[4-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]pentyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]pyridine-2-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl 3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[5-[4-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]pentyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]pyridine-2-carboxylate (CID 164864152) is (4-methoxyphenyl)methyl 3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[5-[4-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]pentyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]pyridine-2-carboxylate.

What is the SMILES notation for (4-methoxyphenyl)methyl 3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[5-[4-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]pentyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]pyridine-2-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl 3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[5-[4-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]pentyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]pyridine-2-carboxylate is COc1ccc(COC(=O)c2nc(N(CCCCCn3cc(COCCOCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nn3)c3cc(C)c(/N=c4/sc5ccccc5n4COCC[Si](C)(C)C)nn3)ccc2-c2cnn(CC34CC5(C)CC(C)(C3)CC(OCCN(C)C)(C5)C4)c2C)cc1.

What is the InChIKey of (4-methoxyphenyl)methyl 3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[5-[4-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]pentyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]pyridine-2-carboxylate?

The InChIKey is ZNPRMFWFWREWFC-NNUYUDCCSA-N. The full InChI is InChI=1S/C80H101N15O13SSi/c1-53-39-66(87-88-71(53)85-76-93(52-105-37-38-110(8,9)10)61-18-12-13-20-64(61)109-76)92(31-15-11-14-30-91-41-56(86-89-91)43-104-36-35-103-33-29-81-68(97)44-106-63-19-16-17-59-69(63)74(100)95(73(59)99)62-26-28-67(96)84-72(62)98)65-27-25-58(70(83-65)75(101)107-42-55-21-23-57(102-7)24-22-55)60-40-82-94(54(60)2)51-79-46-77(3)45-78(4,47-79)49-80(48-77,50-79)108-34-32-90(5)6/h12-13,16-25,27,39-41,62H,11,14-15,26,28-38,42-52H2,1-10H3,(H,81,97)(H,84,96,98)/b85-76+.

What are the key properties of (4-methoxyphenyl)methyl 3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[5-[4-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]pentyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]pyridine-2-carboxylate?

(4-methoxyphenyl)methyl 3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[5-[4-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]pentyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]pyridine-2-carboxylate has a molecular weight of 1540.93 g/mol, XLogP of 10.71, 37 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl 3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[5-[4-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]pentyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]pyridine-2-carboxylate is sourced from PubChem (CID 164864152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).