[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-methylpropanoate

C34H30N6O6 — CID 46199629

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-methylpropanoate
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cnn(C)c5)ccc4OC(=O)C(C)C)cc3)NC(=O)NC1=O)C2
InChIInChI=1S/C34H30N6O6/c1-20(2)31(42)46-28-12-11-27(24-16-35-39(3)17-24)36-29(28)22-7-5-21(6-8-22)13-14-34(32(43)37-33(44)38-34)19-40-18-23-9-10-25(45-4)15-26(23)30(40)41/h5-12,15-17,20H,18-19H2,1-4H3,(H2,37,38,43,44)/t34-/m1/s1
InChIKeyYOUPVMZNCSLKQC-UUWRZZSWSA-N
MW618.65 g/mol
LogP3.30
Rot. Bonds7

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-methylpropanoate

[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-methylpropanoate (PubChem CID 46199629) has the molecular formula C34H30N6O6 and a molecular weight of 618.65 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-methylpropanoate.

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-methylpropanoate
PubChem CID46199629
Molecular FormulaC34H30N6O6
Molecular Weight618.65 g/mol
Exact Mass618.22
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-methylpropanoate
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cnn(C)c5)ccc4OC(=O)C(C)C)cc3)NC(=O)NC1=O)C2
InChIInChI=1S/C34H30N6O6/c1-20(2)31(42)46-28-12-11-27(24-16-35-39(3)17-24)36-29(28)22-7-5-21(6-8-22)13-14-34(32(43)37-33(44)38-34)19-40-18-23-9-10-25(45-4)15-26(23)30(40)41/h5-12,15-17,20H,18-19H2,1-4H3,(H2,37,38,43,44)/t34-/m1/s1
InChIKeyYOUPVMZNCSLKQC-UUWRZZSWSA-N
XLogP3.30
TPSA144.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.65
LogP ≤ 53.30
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-methylpropanoate?
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-methylpropanoate (CID 46199629) 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-methylpropanoate.
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-methylpropanoate?
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-methylpropanoate is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cnn(C)c5)ccc4OC(=O)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-methylpropanoate?
The InChIKey is YOUPVMZNCSLKQC-UUWRZZSWSA-N. The full InChI is InChI=1S/C34H30N6O6/c1-20(2)31(42)46-28-12-11-27(24-16-35-39(3)17-24)36-29(28)22-7-5-21(6-8-22)13-14-34(32(43)37-33(44)38-34)19-40-18-23-9-10-25(45-4)15-26(23)30(40)41/h5-12,15-17,20H,18-19H2,1-4H3,(H2,37,38,43,44)/t34-/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-methylpropanoate?
[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-methylpropanoate has a molecular weight of 618.65 g/mol, XLogP of 3.30, 7 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-methylpropanoate is sourced from PubChem (CID 46199629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).