N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide

C56H71N7O8 — CID 166630621

IUPACN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
SMILESCCN(c1cc(-c2ccc(CN3CCN(CCCCCCCCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIInChI=1S/C56H71N7O8/c1-5-62(43-22-30-70-31-23-43)48-34-42(33-45(39(48)4)52(65)57-35-46-37(2)32-38(3)58-53(46)66)41-18-16-40(17-19-41)36-61-27-25-60(26-28-61)24-11-9-7-6-8-10-12-29-71-49-15-13-14-44-51(49)56(69)63(55(44)68)47-20-21-50(64)59-54(47)67/h13-19,32-34,43,47H,5-12,20-31,35-36H2,1-4H3,(H,57,65)(H,58,66)(H,59,64,67)
InChIKeyPIAVNVUXSGPKDT-UHFFFAOYSA-N
MW970.22 g/mol
LogP7.23
Rot. Bonds21

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide (PubChem CID 166630621) has the molecular formula C56H71N7O8 and a molecular weight of 970.22 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
PubChem CID166630621
Molecular FormulaC56H71N7O8
Molecular Weight970.22 g/mol
Exact Mass969.54
IUPAC NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
SMILESCCN(c1cc(-c2ccc(CN3CCN(CCCCCCCCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIInChI=1S/C56H71N7O8/c1-5-62(43-22-30-70-31-23-43)48-34-42(33-45(39(48)4)52(65)57-35-46-37(2)32-38(3)58-53(46)66)41-18-16-40(17-19-41)36-61-27-25-60(26-28-61)24-11-9-7-6-8-10-12-29-71-49-15-13-14-44-51(49)56(69)63(55(44)68)47-20-21-50(64)59-54(47)67/h13-19,32-34,43,47H,5-12,20-31,35-36H2,1-4H3,(H,57,65)(H,58,66)(H,59,64,67)
InChIKeyPIAVNVUXSGPKDT-UHFFFAOYSA-N
XLogP7.23
TPSA173.69 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500970.22
LogP ≤ 57.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide?
The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide (CID 166630621) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide.
What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide?
The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide is CCN(c1cc(-c2ccc(CN3CCN(CCCCCCCCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1.
What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide?
The InChIKey is PIAVNVUXSGPKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H71N7O8/c1-5-62(43-22-30-70-31-23-43)48-34-42(33-45(39(48)4)52(65)57-35-46-37(2)32-38(3)58-53(46)66)41-18-16-40(17-19-41)36-61-27-25-60(26-28-61)24-11-9-7-6-8-10-12-29-71-49-15-13-14-44-51(49)56(69)63(55(44)68)47-20-21-50(64)59-54(47)67/h13-19,32-34,43,47H,5-12,20-31,35-36H2,1-4H3,(H,57,65)(H,58,66)(H,59,64,67).
What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide?
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide has a molecular weight of 970.22 g/mol, XLogP of 7.23, 21 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide is sourced from PubChem (CID 166630621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).