N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-[10-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydecyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide

C57H73N7O8 — CID 166627274

IUPACN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-[10-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydecyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
SMILESCCN(c1cc(-c2ccc(CN3CCN(CCCCCCCCCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIInChI=1S/C57H73N7O8/c1-5-63(44-23-31-71-32-24-44)49-35-43(34-46(40(49)4)53(66)58-36-47-38(2)33-39(3)59-54(47)67)42-19-17-41(18-20-42)37-62-28-26-61(27-29-62)25-12-10-8-6-7-9-11-13-30-72-50-16-14-15-45-52(50)57(70)64(56(45)69)48-21-22-51(65)60-55(48)68/h14-20,33-35,44,48H,5-13,21-32,36-37H2,1-4H3,(H,58,66)(H,59,67)(H,60,65,68)
InChIKeyRNRCWURZHUDSIO-UHFFFAOYSA-N
MW984.25 g/mol
LogP7.62
Rot. Bonds22

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-[10-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydecyl]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-[10-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydecyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide (PubChem CID 166627274) has the molecular formula C57H73N7O8 and a molecular weight of 984.25 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-[10-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydecyl]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-[10-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydecyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
PubChem CID166627274
Molecular FormulaC57H73N7O8
Molecular Weight984.25 g/mol
Exact Mass983.55
IUPAC NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-[10-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydecyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
SMILESCCN(c1cc(-c2ccc(CN3CCN(CCCCCCCCCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIInChI=1S/C57H73N7O8/c1-5-63(44-23-31-71-32-24-44)49-35-43(34-46(40(49)4)53(66)58-36-47-38(2)33-39(3)59-54(47)67)42-19-17-41(18-20-42)37-62-28-26-61(27-29-62)25-12-10-8-6-7-9-11-13-30-72-50-16-14-15-45-52(50)57(70)64(56(45)69)48-21-22-51(65)60-55(48)68/h14-20,33-35,44,48H,5-13,21-32,36-37H2,1-4H3,(H,58,66)(H,59,67)(H,60,65,68)
InChIKeyRNRCWURZHUDSIO-UHFFFAOYSA-N
XLogP7.62
TPSA173.69 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500984.25
LogP ≤ 57.62
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'}

Analyze N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-[10-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydecyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide with MolForge

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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-[10-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydecyl]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-[10-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydecyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide (CID 166627274) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-[10-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydecyl]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-[10-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydecyl]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-[10-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydecyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide is CCN(c1cc(-c2ccc(CN3CCN(CCCCCCCCCCOc4cccc5c4C(=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-[10-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydecyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide?
The InChIKey is RNRCWURZHUDSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H73N7O8/c1-5-63(44-23-31-71-32-24-44)49-35-43(34-46(40(49)4)53(66)58-36-47-38(2)33-39(3)59-54(47)67)42-19-17-41(18-20-42)37-62-28-26-61(27-29-62)25-12-10-8-6-7-9-11-13-30-72-50-16-14-15-45-52(50)57(70)64(56(45)69)48-21-22-51(65)60-55(48)68/h14-20,33-35,44,48H,5-13,21-32,36-37H2,1-4H3,(H,58,66)(H,59,67)(H,60,65,68).
What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-[10-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydecyl]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-[10-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydecyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide has a molecular weight of 984.25 g/mol, XLogP of 7.62, 22 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-[10-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydecyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide is sourced from PubChem (CID 166627274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).