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

C34H26N4O6 — CID 58041768

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

[2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-pyridin-3-yl-3-pyridinyl] acetate (PubChem CID 58041768) has the molecular formula C34H26N4O6 and a molecular weight of 586.60 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-pyridin-3-yl-3-pyridinyl] acetate.

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-pyridin-3-yl-3-pyridinyl] acetate
• PubChem CID: 58041768
• Molecular Formula: C34H26N4O6
• Molecular Weight: 586.60 g/mol
• Exact Mass: 586.19
• IUPAC Name: [2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-pyridin-3-yl-3-pyridinyl] acetate
• SMILES: COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cccnc5)ccc4OC(C)=O)cc3)CC(=O)NC1=O)C2
• InChI: InChI=1S/C34H26N4O6/c1-21(39)44-29-12-11-28(24-4-3-15-35-18-24)36-31(29)23-7-5-22(6-8-23)13-14-34(17-30(40)37-33(34)42)20-38-19-25-9-10-26(43-2)16-27(25)32(38)41/h3-12,15-16,18H,17,19-20H2,1-2H3,(H,37,40,42)/t34-/m1/s1
• InChIKey: BXTDSEYSBAPRKI-UUWRZZSWSA-N
• XLogP: 3.78
• TPSA: 127.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.60
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-pyridin-3-yl-3-pyridinyl] acetate?

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-pyridin-3-yl-3-pyridinyl] acetate (CID 58041768) is [2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-pyridin-3-yl-3-pyridinyl] acetate.

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-pyridin-3-yl-3-pyridinyl] acetate?

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-pyridin-3-yl-3-pyridinyl] acetate is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cccnc5)ccc4OC(C)=O)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-pyridin-3-yl-3-pyridinyl] acetate?

The InChIKey is BXTDSEYSBAPRKI-UUWRZZSWSA-N. The full InChI is InChI=1S/C34H26N4O6/c1-21(39)44-29-12-11-28(24-4-3-15-35-18-24)36-31(29)23-7-5-22(6-8-23)13-14-34(17-30(40)37-33(34)42)20-38-19-25-9-10-26(43-2)16-27(25)32(38)41/h3-12,15-16,18H,17,19-20H2,1-2H3,(H,37,40,42)/t34-/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-pyridin-3-yl-3-pyridinyl] acetate?

[2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-pyridin-3-yl-3-pyridinyl] acetate has a molecular weight of 586.60 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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-pyridin-3-yl-3-pyridinyl] acetate is sourced from PubChem (CID 58041768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).