[2-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-3-pyridinyl] 2,2-dimethylpropanoate

C31H28N4O6 — CID 46200250

IUPAC[2-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-3-pyridinyl] 2,2-dimethylpropanoate
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4ncccc4OC(=O)C(C)(C)C)cc3)NC(=O)NC1=O)C2
InChIInChI=1S/C31H28N4O6/c1-30(2,3)28(38)41-24-6-5-15-32-25(24)20-9-7-19(8-10-20)13-14-31(27(37)33-29(39)34-31)18-35-17-21-11-12-22(40-4)16-23(21)26(35)36/h5-12,15-16H,17-18H2,1-4H3,(H2,33,34,37,39)/t31-/m1/s1
InChIKeyCSONHTMNMXKJEM-WJOKGBTCSA-N
MW552.59 g/mol
LogP3.29
Rot. Bonds5

About [2-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-3-pyridinyl] 2,2-dimethylpropanoate

[2-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-3-pyridinyl] 2,2-dimethylpropanoate (PubChem CID 46200250) has the molecular formula C31H28N4O6 and a molecular weight of 552.59 g/mol. Its IUPAC name is [2-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-3-pyridinyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-3-pyridinyl] 2,2-dimethylpropanoate
PubChem CID46200250
Molecular FormulaC31H28N4O6
Molecular Weight552.59 g/mol
Exact Mass552.20
IUPAC Name[2-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-3-pyridinyl] 2,2-dimethylpropanoate
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4ncccc4OC(=O)C(C)(C)C)cc3)NC(=O)NC1=O)C2
InChIInChI=1S/C31H28N4O6/c1-30(2,3)28(38)41-24-6-5-15-32-25(24)20-9-7-19(8-10-20)13-14-31(27(37)33-29(39)34-31)18-35-17-21-11-12-22(40-4)16-23(21)26(35)36/h5-12,15-16H,17-18H2,1-4H3,(H2,33,34,37,39)/t31-/m1/s1
InChIKeyCSONHTMNMXKJEM-WJOKGBTCSA-N
XLogP3.29
TPSA126.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.59
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-3-pyridinyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-3-pyridinyl] 2,2-dimethylpropanoate (CID 46200250) is [2-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-3-pyridinyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-3-pyridinyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-3-pyridinyl] 2,2-dimethylpropanoate is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4ncccc4OC(=O)C(C)(C)C)cc3)NC(=O)NC1=O)C2.
What is the InChIKey of [2-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-3-pyridinyl] 2,2-dimethylpropanoate?
The InChIKey is CSONHTMNMXKJEM-WJOKGBTCSA-N. The full InChI is InChI=1S/C31H28N4O6/c1-30(2,3)28(38)41-24-6-5-15-32-25(24)20-9-7-19(8-10-20)13-14-31(27(37)33-29(39)34-31)18-35-17-21-11-12-22(40-4)16-23(21)26(35)36/h5-12,15-16H,17-18H2,1-4H3,(H2,33,34,37,39)/t31-/m1/s1.
What are the key properties of [2-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-3-pyridinyl] 2,2-dimethylpropanoate?
[2-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-3-pyridinyl] 2,2-dimethylpropanoate has a molecular weight of 552.59 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-3-pyridinyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 46200250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).