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

C28H22N4O5 — CID 58041893

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

4-[5-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-3-pyridinyl]benzamide (PubChem CID 58041893) has the molecular formula C28H22N4O5 and a molecular weight of 494.51 g/mol. Its IUPAC name is 4-[5-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-[5-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-3-pyridinyl]benzamide
• PubChem CID: 58041893
• Molecular Formula: C28H22N4O5
• Molecular Weight: 494.51 g/mol
• Exact Mass: 494.16
• IUPAC Name: 4-[5-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-3-pyridinyl]benzamide
• SMILES: COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cncc(-c4ccc(C(N)=O)cc4)c3)CC(=O)NC1=O)C2
• InChI: InChI=1S/C28H22N4O5/c1-37-22-7-6-20-15-32(26(35)23(20)11-22)16-28(12-24(33)31-27(28)36)9-8-17-10-21(14-30-13-17)18-2-4-19(5-3-18)25(29)34/h2-7,10-11,13-14H,12,15-16H2,1H3,(H2,29,34)(H,31,33,36)/t28-/m1/s1
• InChIKey: VJUFEHCMPDDVBK-MUUNZHRXSA-N
• XLogP: 1.90
• TPSA: 131.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.51
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 4-[5-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-3-pyridinyl]benzamide?

The IUPAC name of 4-[5-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-3-pyridinyl]benzamide (CID 58041893) is 4-[5-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-3-pyridinyl]benzamide.

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

The canonical SMILES for 4-[5-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-3-pyridinyl]benzamide is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cncc(-c4ccc(C(N)=O)cc4)c3)CC(=O)NC1=O)C2.

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

The InChIKey is VJUFEHCMPDDVBK-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H22N4O5/c1-37-22-7-6-20-15-32(26(35)23(20)11-22)16-28(12-24(33)31-27(28)36)9-8-17-10-21(14-30-13-17)18-2-4-19(5-3-18)25(29)34/h2-7,10-11,13-14H,12,15-16H2,1H3,(H2,29,34)(H,31,33,36)/t28-/m1/s1.

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

4-[5-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-3-pyridinyl]benzamide has a molecular weight of 494.51 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-3-pyridinyl]benzamide is sourced from PubChem (CID 58041893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).