[2-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate

C35H32N6O6 — CID 46199630

IUPAC[2-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cnn(C)c5)ccc4OC(=O)C(C)(C)C)cc3)NC(=O)NC1=O)C2
InChIInChI=1S/C35H32N6O6/c1-34(2,3)32(44)47-28-13-12-27(24-17-36-40(4)18-24)37-29(28)22-8-6-21(7-9-22)14-15-35(31(43)38-33(45)39-35)20-41-19-23-10-11-25(46-5)16-26(23)30(41)42/h6-13,16-18H,19-20H2,1-5H3,(H2,38,39,43,45)/t35-/m1/s1
InChIKeyJXDSXUFGGQKQNQ-PGUFJCEWSA-N
MW632.68 g/mol
LogP3.69
Rot. Bonds6

About [2-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-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]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate (PubChem CID 46199630) has the molecular formula C35H32N6O6 and a molecular weight of 632.68 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]-6-(1-methylpyrazol-4-yl)-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]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate
PubChem CID46199630
Molecular FormulaC35H32N6O6
Molecular Weight632.68 g/mol
Exact Mass632.24
IUPAC Name[2-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cnn(C)c5)ccc4OC(=O)C(C)(C)C)cc3)NC(=O)NC1=O)C2
InChIInChI=1S/C35H32N6O6/c1-34(2,3)32(44)47-28-13-12-27(24-17-36-40(4)18-24)37-29(28)22-8-6-21(7-9-22)14-15-35(31(43)38-33(45)39-35)20-41-19-23-10-11-25(46-5)16-26(23)30(41)42/h6-13,16-18H,19-20H2,1-5H3,(H2,38,39,43,45)/t35-/m1/s1
InChIKeyJXDSXUFGGQKQNQ-PGUFJCEWSA-N
XLogP3.69
TPSA144.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.68
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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]-6-(1-methylpyrazol-4-yl)-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]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate (CID 46199630) is [2-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-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]-6-(1-methylpyrazol-4-yl)-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]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cnn(C)c5)ccc4OC(=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]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate?
The InChIKey is JXDSXUFGGQKQNQ-PGUFJCEWSA-N. The full InChI is InChI=1S/C35H32N6O6/c1-34(2,3)32(44)47-28-13-12-27(24-17-36-40(4)18-24)37-29(28)22-8-6-21(7-9-22)14-15-35(31(43)38-33(45)39-35)20-41-19-23-10-11-25(46-5)16-26(23)30(41)42/h6-13,16-18H,19-20H2,1-5H3,(H2,38,39,43,45)/t35-/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]-6-(1-methylpyrazol-4-yl)-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]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate has a molecular weight of 632.68 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 46199630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).