4-[(E)-2-(4-chlorophenyl)ethenyl]-N-[[3-[2-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyheptyl-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxypyridine-2-carboxamide

C45H46ClN5O8 — CID 169007999

About 4-[(E)-2-(4-chlorophenyl)ethenyl]-N-[[3-[2-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyheptyl-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxypyridine-2-carboxamide

4-[(E)-2-(4-chlorophenyl)ethenyl]-N-[[3-[2-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyheptyl-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxypyridine-2-carboxamide (PubChem CID 169007999) has the molecular formula C45H46ClN5O8 and a molecular weight of 820.34 g/mol. Its IUPAC name is 4-[(E)-2-(4-chlorophenyl)ethenyl]-N-[[3-[2-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyheptyl-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxypyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[(E)-2-(4-chlorophenyl)ethenyl]-N-[[3-[2-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyheptyl-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxypyridine-2-carboxamide
• PubChem CID: 169007999
• Molecular Formula: C45H46ClN5O8
• Molecular Weight: 820.34 g/mol
• Exact Mass: 819.30
• IUPAC Name: 4-[(E)-2-(4-chlorophenyl)ethenyl]-N-[[3-[2-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyheptyl-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxypyridine-2-carboxamide
• SMILES: COc1cnc(C(=O)NCc2cccc(CC(=O)N(C)CCCCCCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)c2)cc1/C=C/c1ccc(Cl)cc1
• InChI: InChI=1S/C45H46ClN5O8/c1-50(21-6-4-3-5-7-22-59-34-17-18-35-36(26-34)45(57)51(44(35)56)38-19-20-40(52)49-43(38)55)41(53)24-30-9-8-10-31(23-30)27-48-42(54)37-25-32(39(58-2)28-47-37)14-11-29-12-15-33(46)16-13-29/h8-18,23,25-26,28,38H,3-7,19-22,24,27H2,1-2H3,(H,48,54)(H,49,52,55)/b14-11+
• InChIKey: JTBUGMBLPNCNDP-SDNWHVSQSA-N
• XLogP: 6.28
• TPSA: 164.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.34
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(4-chlorophenyl)ethenyl]-N-[[3-[2-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyheptyl-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxypyridine-2-carboxamide?

The IUPAC name of 4-[(E)-2-(4-chlorophenyl)ethenyl]-N-[[3-[2-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyheptyl-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxypyridine-2-carboxamide (CID 169007999) is 4-[(E)-2-(4-chlorophenyl)ethenyl]-N-[[3-[2-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyheptyl-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxypyridine-2-carboxamide.

What is the SMILES notation for 4-[(E)-2-(4-chlorophenyl)ethenyl]-N-[[3-[2-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyheptyl-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxypyridine-2-carboxamide?

The canonical SMILES for 4-[(E)-2-(4-chlorophenyl)ethenyl]-N-[[3-[2-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyheptyl-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxypyridine-2-carboxamide is COc1cnc(C(=O)NCc2cccc(CC(=O)N(C)CCCCCCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)c2)cc1/C=C/c1ccc(Cl)cc1.

What is the InChIKey of 4-[(E)-2-(4-chlorophenyl)ethenyl]-N-[[3-[2-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyheptyl-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxypyridine-2-carboxamide?

The InChIKey is JTBUGMBLPNCNDP-SDNWHVSQSA-N. The full InChI is InChI=1S/C45H46ClN5O8/c1-50(21-6-4-3-5-7-22-59-34-17-18-35-36(26-34)45(57)51(44(35)56)38-19-20-40(52)49-43(38)55)41(53)24-30-9-8-10-31(23-30)27-48-42(54)37-25-32(39(58-2)28-47-37)14-11-29-12-15-33(46)16-13-29/h8-18,23,25-26,28,38H,3-7,19-22,24,27H2,1-2H3,(H,48,54)(H,49,52,55)/b14-11+.

What are the key properties of 4-[(E)-2-(4-chlorophenyl)ethenyl]-N-[[3-[2-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyheptyl-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxypyridine-2-carboxamide?

4-[(E)-2-(4-chlorophenyl)ethenyl]-N-[[3-[2-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyheptyl-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxypyridine-2-carboxamide has a molecular weight of 820.34 g/mol, XLogP of 6.28, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-(4-chlorophenyl)ethenyl]-N-[[3-[2-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyheptyl-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxypyridine-2-carboxamide is sourced from PubChem (CID 169007999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).