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

C30H26N4O6 — CID 70889853

IUPAC[2-[4-[2-[(4R)-4-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-3-pyridinyl] 2,2-dimethylpropanoate
SMILESCOc1ccc2c(c1)C(=O)N([C@@]1(C#Cc3ccc(-c4ncccc4OC(=O)C(C)(C)C)cc3)NC(=O)NC1=O)C2
InChIInChI=1S/C30H26N4O6/c1-29(2,3)27(37)40-23-6-5-15-31-24(23)19-9-7-18(8-10-19)13-14-30(26(36)32-28(38)33-30)34-17-20-11-12-21(39-4)16-22(20)25(34)35/h5-12,15-16H,17H2,1-4H3,(H2,32,33,36,38)/t30-/m1/s1
InChIKeyHJARJIVWGGMYSD-SSEXGKCCSA-N
MW538.56 g/mol
LogP3.25
Rot. Bonds4

About [2-[4-[2-[(4R)-4-(5-methoxy-3-oxo-1H-isoindol-2-yl)-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)-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-3-pyridinyl] 2,2-dimethylpropanoate (PubChem CID 70889853) has the molecular formula C30H26N4O6 and a molecular weight of 538.56 g/mol. Its IUPAC name is [2-[4-[2-[(4R)-4-(5-methoxy-3-oxo-1H-isoindol-2-yl)-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)-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-3-pyridinyl] 2,2-dimethylpropanoate
PubChem CID70889853
Molecular FormulaC30H26N4O6
Molecular Weight538.56 g/mol
Exact Mass538.19
IUPAC Name[2-[4-[2-[(4R)-4-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-3-pyridinyl] 2,2-dimethylpropanoate
SMILESCOc1ccc2c(c1)C(=O)N([C@@]1(C#Cc3ccc(-c4ncccc4OC(=O)C(C)(C)C)cc3)NC(=O)NC1=O)C2
InChIInChI=1S/C30H26N4O6/c1-29(2,3)27(37)40-23-6-5-15-31-24(23)19-9-7-18(8-10-19)13-14-30(26(36)32-28(38)33-30)34-17-20-11-12-21(39-4)16-22(20)25(34)35/h5-12,15-16H,17H2,1-4H3,(H2,32,33,36,38)/t30-/m1/s1
InChIKeyHJARJIVWGGMYSD-SSEXGKCCSA-N
XLogP3.25
TPSA126.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.56
LogP ≤ 53.25
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)-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)-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-3-pyridinyl] 2,2-dimethylpropanoate (CID 70889853) is [2-[4-[2-[(4R)-4-(5-methoxy-3-oxo-1H-isoindol-2-yl)-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)-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)-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-3-pyridinyl] 2,2-dimethylpropanoate is COc1ccc2c(c1)C(=O)N([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)-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-3-pyridinyl] 2,2-dimethylpropanoate?
The InChIKey is HJARJIVWGGMYSD-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H26N4O6/c1-29(2,3)27(37)40-23-6-5-15-31-24(23)19-9-7-18(8-10-19)13-14-30(26(36)32-28(38)33-30)34-17-20-11-12-21(39-4)16-22(20)25(34)35/h5-12,15-16H,17H2,1-4H3,(H2,32,33,36,38)/t30-/m1/s1.
What are the key properties of [2-[4-[2-[(4R)-4-(5-methoxy-3-oxo-1H-isoindol-2-yl)-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)-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-3-pyridinyl] 2,2-dimethylpropanoate has a molecular weight of 538.56 g/mol, XLogP of 3.25, 4 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)-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-3-pyridinyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 70889853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).