1-[(4-methoxyphenyl)methyl]-3-[3-oxo-6-[(3R)-1-pyrazin-2-ylpyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione

C29H29N5O5 — CID 170940674

About 1-[(4-methoxyphenyl)methyl]-3-[3-oxo-6-[(3R)-1-pyrazin-2-ylpyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione

1-[(4-methoxyphenyl)methyl]-3-[3-oxo-6-[(3R)-1-pyrazin-2-ylpyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170940674) has the molecular formula C29H29N5O5 and a molecular weight of 527.58 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-[3-oxo-6-[(3R)-1-pyrazin-2-ylpyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 1-[(4-methoxyphenyl)methyl]-3-[3-oxo-6-[(3R)-1-pyrazin-2-ylpyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170940674
• Molecular Formula: C29H29N5O5
• Molecular Weight: 527.58 g/mol
• Exact Mass: 527.22
• IUPAC Name: 1-[(4-methoxyphenyl)methyl]-3-[3-oxo-6-[(3R)-1-pyrazin-2-ylpyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: COc1ccc(CN2C(=O)CCC(N3Cc4cc(O[C@@H]5CCN(c6cnccn6)C5)ccc4C3=O)C2=O)cc1
• InChI: InChI=1S/C29H29N5O5/c1-38-21-4-2-19(3-5-21)16-34-27(35)9-8-25(29(34)37)33-17-20-14-22(6-7-24(20)28(33)36)39-23-10-13-32(18-23)26-15-30-11-12-31-26/h2-7,11-12,14-15,23,25H,8-10,13,16-18H2,1H3/t23-,25?/m1/s1
• InChIKey: KTDNTLWGGYWTFT-XQZUBTRRSA-N
• XLogP: 2.82
• TPSA: 105.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.58
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[3-oxo-6-[(3R)-1-pyrazin-2-ylpyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[3-oxo-6-[(3R)-1-pyrazin-2-ylpyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170940674) is 1-[(4-methoxyphenyl)methyl]-3-[3-oxo-6-[(3R)-1-pyrazin-2-ylpyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-[3-oxo-6-[(3R)-1-pyrazin-2-ylpyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-[3-oxo-6-[(3R)-1-pyrazin-2-ylpyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione is COc1ccc(CN2C(=O)CCC(N3Cc4cc(O[C@@H]5CCN(c6cnccn6)C5)ccc4C3=O)C2=O)cc1.

What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-[3-oxo-6-[(3R)-1-pyrazin-2-ylpyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is KTDNTLWGGYWTFT-XQZUBTRRSA-N. The full InChI is InChI=1S/C29H29N5O5/c1-38-21-4-2-19(3-5-21)16-34-27(35)9-8-25(29(34)37)33-17-20-14-22(6-7-24(20)28(33)36)39-23-10-13-32(18-23)26-15-30-11-12-31-26/h2-7,11-12,14-15,23,25H,8-10,13,16-18H2,1H3/t23-,25?/m1/s1.

What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-[3-oxo-6-[(3R)-1-pyrazin-2-ylpyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?

1-[(4-methoxyphenyl)methyl]-3-[3-oxo-6-[(3R)-1-pyrazin-2-ylpyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 527.58 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-methoxyphenyl)methyl]-3-[3-oxo-6-[(3R)-1-pyrazin-2-ylpyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170940674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).