N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide

C55H69N7O8 — CID 166626866

IUPACN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
SMILESCCN(c1cc(-c2ccc(CN3CCN(CCCCCCCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIInChI=1S/C55H69N7O8/c1-5-61(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)57-52(45)65)40-17-15-39(16-18-40)35-60-26-24-59(25-27-60)23-10-8-6-7-9-11-28-70-48-14-12-13-43-50(48)55(68)62(54(43)67)46-19-20-49(63)58-53(46)66/h12-18,31-33,42,46H,5-11,19-30,34-35H2,1-4H3,(H,56,64)(H,57,65)(H,58,63,66)
InChIKeyGRZJUDKEIASPAM-UHFFFAOYSA-N
MW956.20 g/mol
LogP6.84
Rot. Bonds20

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctyl]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-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide (PubChem CID 166626866) has the molecular formula C55H69N7O8 and a molecular weight of 956.20 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctyl]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-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
PubChem CID166626866
Molecular FormulaC55H69N7O8
Molecular Weight956.20 g/mol
Exact Mass955.52
IUPAC NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
SMILESCCN(c1cc(-c2ccc(CN3CCN(CCCCCCCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIInChI=1S/C55H69N7O8/c1-5-61(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)57-52(45)65)40-17-15-39(16-18-40)35-60-26-24-59(25-27-60)23-10-8-6-7-9-11-28-70-48-14-12-13-43-50(48)55(68)62(54(43)67)46-19-20-49(63)58-53(46)66/h12-18,31-33,42,46H,5-11,19-30,34-35H2,1-4H3,(H,56,64)(H,57,65)(H,58,63,66)
InChIKeyGRZJUDKEIASPAM-UHFFFAOYSA-N
XLogP6.84
TPSA173.69 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500956.20
LogP ≤ 56.84
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-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctyl]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-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide (CID 166626866) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctyl]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-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctyl]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-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide is CCN(c1cc(-c2ccc(CN3CCN(CCCCCCCCOc4cccc5c4C(=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-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide?
The InChIKey is GRZJUDKEIASPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H69N7O8/c1-5-61(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)57-52(45)65)40-17-15-39(16-18-40)35-60-26-24-59(25-27-60)23-10-8-6-7-9-11-28-70-48-14-12-13-43-50(48)55(68)62(54(43)67)46-19-20-49(63)58-53(46)66/h12-18,31-33,42,46H,5-11,19-30,34-35H2,1-4H3,(H,56,64)(H,57,65)(H,58,63,66).
What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctyl]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-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide has a molecular weight of 956.20 g/mol, XLogP of 6.84, 20 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-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide is sourced from PubChem (CID 166626866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).