3-[6-[(3S)-1-[(5-methylquinolin-3-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C28H28N4O4 — CID 170707849

About 3-[6-[(3S)-1-[(5-methylquinolin-3-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[(3S)-1-[(5-methylquinolin-3-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170707849) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is 3-[6-[(3S)-1-[(5-methylquinolin-3-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[(3S)-1-[(5-methylquinolin-3-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170707849
• Molecular Formula: C28H28N4O4
• Molecular Weight: 484.56 g/mol
• Exact Mass: 484.21
• IUPAC Name: 3-[6-[(3S)-1-[(5-methylquinolin-3-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cc1cccc2ncc(CN3CC[C@H](Oc4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)C3)cc12
• InChI: InChI=1S/C28H28N4O4/c1-17-3-2-4-24-23(17)11-18(13-29-24)14-31-10-9-21(16-31)36-20-5-6-22-19(12-20)15-32(28(22)35)25-7-8-26(33)30-27(25)34/h2-6,11-13,21,25H,7-10,14-16H2,1H3,(H,30,33,34)/t21-,25?/m0/s1
• InChIKey: URSRWIKFGVKSJG-BWDMCYIDSA-N
• XLogP: 2.96
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.56
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(3S)-1-[(5-methylquinolin-3-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[(3S)-1-[(5-methylquinolin-3-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170707849) is 3-[6-[(3S)-1-[(5-methylquinolin-3-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[(3S)-1-[(5-methylquinolin-3-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[(3S)-1-[(5-methylquinolin-3-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1cccc2ncc(CN3CC[C@H](Oc4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)C3)cc12.

What is the InChIKey of 3-[6-[(3S)-1-[(5-methylquinolin-3-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is URSRWIKFGVKSJG-BWDMCYIDSA-N. The full InChI is InChI=1S/C28H28N4O4/c1-17-3-2-4-24-23(17)11-18(13-29-24)14-31-10-9-21(16-31)36-20-5-6-22-19(12-20)15-32(28(22)35)25-7-8-26(33)30-27(25)34/h2-6,11-13,21,25H,7-10,14-16H2,1H3,(H,30,33,34)/t21-,25?/m0/s1.

What are the key properties of 3-[6-[(3S)-1-[(5-methylquinolin-3-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[(3S)-1-[(5-methylquinolin-3-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 484.56 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(3S)-1-[(5-methylquinolin-3-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170707849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).