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

C51H59N7O10 — CID 166626612

IUPACN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexylcarbamoyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
SMILESCCN(c1cc(-c2ccc(C(=O)NCCCCCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIInChI=1S/C51H59N7O10/c1-5-57(36-19-23-67-24-20-36)41-27-35(26-38(32(41)4)47(62)54-28-39-30(2)25-31(3)55-48(39)63)33-13-15-34(16-14-33)46(61)53-22-9-7-6-8-21-52-44(60)29-68-42-12-10-11-37-45(42)51(66)58(50(37)65)40-17-18-43(59)56-49(40)64/h10-16,25-27,36,40H,5-9,17-24,28-29H2,1-4H3,(H,52,60)(H,53,61)(H,54,62)(H,55,63)(H,56,59,64)
InChIKeyXVEIALQFHFDEKQ-UHFFFAOYSA-N
MW930.07 g/mol
LogP4.79
Rot. Bonds19

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

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexylcarbamoyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide (PubChem CID 166626612) has the molecular formula C51H59N7O10 and a molecular weight of 930.07 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexylcarbamoyl]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-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexylcarbamoyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
PubChem CID166626612
Molecular FormulaC51H59N7O10
Molecular Weight930.07 g/mol
Exact Mass929.43
IUPAC NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexylcarbamoyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
SMILESCCN(c1cc(-c2ccc(C(=O)NCCCCCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIInChI=1S/C51H59N7O10/c1-5-57(36-19-23-67-24-20-36)41-27-35(26-38(32(41)4)47(62)54-28-39-30(2)25-31(3)55-48(39)63)33-13-15-34(16-14-33)46(61)53-22-9-7-6-8-21-52-44(60)29-68-42-12-10-11-37-45(42)51(66)58(50(37)65)40-17-18-43(59)56-49(40)64/h10-16,25-27,36,40H,5-9,17-24,28-29H2,1-4H3,(H,52,60)(H,53,61)(H,54,62)(H,55,63)(H,56,59,64)
InChIKeyXVEIALQFHFDEKQ-UHFFFAOYSA-N
XLogP4.79
TPSA225.41 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.07
LogP ≤ 54.79
H-Bond Donors ≤ 55
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-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexylcarbamoyl]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-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexylcarbamoyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide (CID 166626612) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexylcarbamoyl]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-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexylcarbamoyl]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-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexylcarbamoyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide is CCN(c1cc(-c2ccc(C(=O)NCCCCCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)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-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexylcarbamoyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide?
The InChIKey is XVEIALQFHFDEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H59N7O10/c1-5-57(36-19-23-67-24-20-36)41-27-35(26-38(32(41)4)47(62)54-28-39-30(2)25-31(3)55-48(39)63)33-13-15-34(16-14-33)46(61)53-22-9-7-6-8-21-52-44(60)29-68-42-12-10-11-37-45(42)51(66)58(50(37)65)40-17-18-43(59)56-49(40)64/h10-16,25-27,36,40H,5-9,17-24,28-29H2,1-4H3,(H,52,60)(H,53,61)(H,54,62)(H,55,63)(H,56,59,64).
What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexylcarbamoyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide?
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexylcarbamoyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide has a molecular weight of 930.07 g/mol, XLogP of 4.79, 19 rotatable bonds, 5 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-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexylcarbamoyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide is sourced from PubChem (CID 166626612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).