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

C34H30N6O6 — CID 70889930

IUPAC[2-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-6-(1H-pyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cn[nH]c5)ccc4OC(=O)C(C)(C)C)cc3)NC(=O)NC1=O)C2
InChIInChI=1S/C34H30N6O6/c1-33(2,3)31(43)46-27-12-11-26(23-16-35-36-17-23)37-28(27)21-7-5-20(6-8-21)13-14-34(30(42)38-32(44)39-34)19-40-18-22-9-10-24(45-4)15-25(22)29(40)41/h5-12,15-17H,18-19H2,1-4H3,(H,35,36)(H2,38,39,42,44)/t34-/m1/s1
InChIKeyGHIXOQBURUJJDR-UUWRZZSWSA-N
MW618.65 g/mol
LogP3.68
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-(1H-pyrazol-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-(1H-pyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate (PubChem CID 70889930) 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-(1H-pyrazol-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-(1H-pyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate
PubChem CID70889930
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-(1H-pyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cn[nH]c5)ccc4OC(=O)C(C)(C)C)cc3)NC(=O)NC1=O)C2
InChIInChI=1S/C34H30N6O6/c1-33(2,3)31(43)46-27-12-11-26(23-16-35-36-17-23)37-28(27)21-7-5-20(6-8-21)13-14-34(30(42)38-32(44)39-34)19-40-18-22-9-10-24(45-4)15-25(22)29(40)41/h5-12,15-17H,18-19H2,1-4H3,(H,35,36)(H2,38,39,42,44)/t34-/m1/s1
InChIKeyGHIXOQBURUJJDR-UUWRZZSWSA-N
XLogP3.68
TPSA155.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.65
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(1H-pyrazol-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-(1H-pyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate (CID 70889930) is [2-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-6-(1H-pyrazol-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-(1H-pyrazol-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-(1H-pyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cn[nH]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-(1H-pyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate?
The InChIKey is GHIXOQBURUJJDR-UUWRZZSWSA-N. The full InChI is InChI=1S/C34H30N6O6/c1-33(2,3)31(43)46-27-12-11-26(23-16-35-36-17-23)37-28(27)21-7-5-20(6-8-21)13-14-34(30(42)38-32(44)39-34)19-40-18-22-9-10-24(45-4)15-25(22)29(40)41/h5-12,15-17H,18-19H2,1-4H3,(H,35,36)(H2,38,39,42,44)/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-(1H-pyrazol-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-(1H-pyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate has a molecular weight of 618.65 g/mol, XLogP of 3.68, 6 rotatable bonds, 3 hydrogen bond donors, and 8 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-(1H-pyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 70889930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).