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

C53H65N7O8 — CID 166636099

IUPACN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
SMILESCCN(c1cc(-c2ccc(CN3CCN(CCCCCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIInChI=1S/C53H65N7O8/c1-5-59(40-19-27-67-28-20-40)45-31-39(30-42(36(45)4)49(62)54-32-43-34(2)29-35(3)55-50(43)63)38-15-13-37(14-16-38)33-58-24-22-57(23-25-58)21-8-6-7-9-26-68-46-12-10-11-41-48(46)53(66)60(52(41)65)44-17-18-47(61)56-51(44)64/h10-16,29-31,40,44H,5-9,17-28,32-33H2,1-4H3,(H,54,62)(H,55,63)(H,56,61,64)
InChIKeySYBFJJUKUKOTOQ-UHFFFAOYSA-N
MW928.14 g/mol
LogP6.06
Rot. Bonds18

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexyl]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-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide (PubChem CID 166636099) has the molecular formula C53H65N7O8 and a molecular weight of 928.14 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexyl]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-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
PubChem CID166636099
Molecular FormulaC53H65N7O8
Molecular Weight928.14 g/mol
Exact Mass927.49
IUPAC NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
SMILESCCN(c1cc(-c2ccc(CN3CCN(CCCCCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIInChI=1S/C53H65N7O8/c1-5-59(40-19-27-67-28-20-40)45-31-39(30-42(36(45)4)49(62)54-32-43-34(2)29-35(3)55-50(43)63)38-15-13-37(14-16-38)33-58-24-22-57(23-25-58)21-8-6-7-9-26-68-46-12-10-11-41-48(46)53(66)60(52(41)65)44-17-18-47(61)56-51(44)64/h10-16,29-31,40,44H,5-9,17-28,32-33H2,1-4H3,(H,54,62)(H,55,63)(H,56,61,64)
InChIKeySYBFJJUKUKOTOQ-UHFFFAOYSA-N
XLogP6.06
TPSA173.69 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500928.14
LogP ≤ 56.06
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-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexyl]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-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexyl]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-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide (CID 166636099) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexyl]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-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexyl]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-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide is CCN(c1cc(-c2ccc(CN3CCN(CCCCCCOc4cccc5c4C(=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-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide?
The InChIKey is SYBFJJUKUKOTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H65N7O8/c1-5-59(40-19-27-67-28-20-40)45-31-39(30-42(36(45)4)49(62)54-32-43-34(2)29-35(3)55-50(43)63)38-15-13-37(14-16-38)33-58-24-22-57(23-25-58)21-8-6-7-9-26-68-46-12-10-11-41-48(46)53(66)60(52(41)65)44-17-18-47(61)56-51(44)64/h10-16,29-31,40,44H,5-9,17-28,32-33H2,1-4H3,(H,54,62)(H,55,63)(H,56,61,64).
What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexyl]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-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide has a molecular weight of 928.14 g/mol, XLogP of 6.06, 18 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-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide is sourced from PubChem (CID 166636099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).