5-[4-[[4-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1,4,6-trimethyl-2-oxo-3-pyridinyl)methyl]benzamide

C55H69N7O8 — CID 166631837

IUPAC5-[4-[[4-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1,4,6-trimethyl-2-oxo-3-pyridinyl)methyl]benzamide
SMILESCCN(c1cc(-c2ccc(CN3CCN(CCCCCCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)cc(C(=O)NCc2c(C)cc(C)n(C)c2=O)c1C)C1CCOCC1
InChIInChI=1S/C55H69N7O8/c1-6-61(42-21-29-69-30-22-42)47-33-41(32-44(38(47)4)51(64)56-34-45-36(2)31-37(3)58(5)53(45)66)40-17-15-39(16-18-40)35-60-26-24-59(25-27-60)23-10-8-7-9-11-28-70-48-14-12-13-43-50(48)55(68)62(54(43)67)46-19-20-49(63)57-52(46)65/h12-18,31-33,42,46H,6-11,19-30,34-35H2,1-5H3,(H,56,64)(H,57,63,65)
InChIKeyNSMNQZZPPLGEIM-UHFFFAOYSA-N
MW956.20 g/mol
LogP6.46
Rot. Bonds19

About 5-[4-[[4-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1,4,6-trimethyl-2-oxo-3-pyridinyl)methyl]benzamide

5-[4-[[4-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1,4,6-trimethyl-2-oxo-3-pyridinyl)methyl]benzamide (PubChem CID 166631837) has the molecular formula C55H69N7O8 and a molecular weight of 956.20 g/mol. Its IUPAC name is 5-[4-[[4-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1,4,6-trimethyl-2-oxo-3-pyridinyl)methyl]benzamide.

Molecular Properties

Compound Name5-[4-[[4-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1,4,6-trimethyl-2-oxo-3-pyridinyl)methyl]benzamide
PubChem CID166631837
Molecular FormulaC55H69N7O8
Molecular Weight956.20 g/mol
Exact Mass955.52
IUPAC Name5-[4-[[4-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1,4,6-trimethyl-2-oxo-3-pyridinyl)methyl]benzamide
SMILESCCN(c1cc(-c2ccc(CN3CCN(CCCCCCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)cc(C(=O)NCc2c(C)cc(C)n(C)c2=O)c1C)C1CCOCC1
InChIInChI=1S/C55H69N7O8/c1-6-61(42-21-29-69-30-22-42)47-33-41(32-44(38(47)4)51(64)56-34-45-36(2)31-37(3)58(5)53(45)66)40-17-15-39(16-18-40)35-60-26-24-59(25-27-60)23-10-8-7-9-11-28-70-48-14-12-13-43-50(48)55(68)62(54(43)67)46-19-20-49(63)57-52(46)65/h12-18,31-33,42,46H,6-11,19-30,34-35H2,1-5H3,(H,56,64)(H,57,63,65)
InChIKeyNSMNQZZPPLGEIM-UHFFFAOYSA-N
XLogP6.46
TPSA162.83 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500956.20
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-[4-[[4-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1,4,6-trimethyl-2-oxo-3-pyridinyl)methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[4-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1,4,6-trimethyl-2-oxo-3-pyridinyl)methyl]benzamide?
The IUPAC name of 5-[4-[[4-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1,4,6-trimethyl-2-oxo-3-pyridinyl)methyl]benzamide (CID 166631837) is 5-[4-[[4-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1,4,6-trimethyl-2-oxo-3-pyridinyl)methyl]benzamide.
What is the SMILES notation for 5-[4-[[4-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1,4,6-trimethyl-2-oxo-3-pyridinyl)methyl]benzamide?
The canonical SMILES for 5-[4-[[4-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1,4,6-trimethyl-2-oxo-3-pyridinyl)methyl]benzamide is CCN(c1cc(-c2ccc(CN3CCN(CCCCCCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)cc(C(=O)NCc2c(C)cc(C)n(C)c2=O)c1C)C1CCOCC1.
What is the InChIKey of 5-[4-[[4-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1,4,6-trimethyl-2-oxo-3-pyridinyl)methyl]benzamide?
The InChIKey is NSMNQZZPPLGEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H69N7O8/c1-6-61(42-21-29-69-30-22-42)47-33-41(32-44(38(47)4)51(64)56-34-45-36(2)31-37(3)58(5)53(45)66)40-17-15-39(16-18-40)35-60-26-24-59(25-27-60)23-10-8-7-9-11-28-70-48-14-12-13-43-50(48)55(68)62(54(43)67)46-19-20-49(63)57-52(46)65/h12-18,31-33,42,46H,6-11,19-30,34-35H2,1-5H3,(H,56,64)(H,57,63,65).
What are the key properties of 5-[4-[[4-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1,4,6-trimethyl-2-oxo-3-pyridinyl)methyl]benzamide?
5-[4-[[4-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1,4,6-trimethyl-2-oxo-3-pyridinyl)methyl]benzamide has a molecular weight of 956.20 g/mol, XLogP of 6.46, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[4-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1,4,6-trimethyl-2-oxo-3-pyridinyl)methyl]benzamide is sourced from PubChem (CID 166631837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).