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

C36H33N5O6 — CID 58042058

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

[2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate (PubChem CID 58042058) has the molecular formula C36H33N5O6 and a molecular weight of 631.69 g/mol. Its IUPAC name is [2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate
• PubChem CID: 58042058
• Molecular Formula: C36H33N5O6
• Molecular Weight: 631.69 g/mol
• Exact Mass: 631.24
• IUPAC Name: [2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate
• SMILES: COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cnn(C)c5)ccc4OC(=O)C(C)(C)C)cc3)CC(=O)NC1=O)C2
• InChI: InChI=1S/C36H33N5O6/c1-35(2,3)34(45)47-29-13-12-28(25-18-37-40(4)19-25)38-31(29)23-8-6-22(7-9-23)14-15-36(17-30(42)39-33(36)44)21-41-20-24-10-11-26(46-5)16-27(24)32(41)43/h6-13,16,18-19H,17,20-21H2,1-5H3,(H,39,42,44)/t36-/m1/s1
• InChIKey: FHWVHIHUXKNGJF-PSXMRANNSA-N
• XLogP: 4.15
• TPSA: 132.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.69
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate?

The IUPAC name of [2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate (CID 58042058) is [2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate?

The canonical SMILES for [2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-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)CC(=O)NC1=O)C2.

What is the InChIKey of [2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate?

The InChIKey is FHWVHIHUXKNGJF-PSXMRANNSA-N. The full InChI is InChI=1S/C36H33N5O6/c1-35(2,3)34(45)47-29-13-12-28(25-18-37-40(4)19-25)38-31(29)23-8-6-22(7-9-23)14-15-36(17-30(42)39-33(36)44)21-41-20-24-10-11-26(46-5)16-27(24)32(41)43/h6-13,16,18-19H,17,20-21H2,1-5H3,(H,39,42,44)/t36-/m1/s1.

What are the key properties of [2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate?

[2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate has a molecular weight of 631.69 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 58042058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).