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

C33H36N4O4 — CID 174288854

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

3-[6-[(3S)-1-[(2-cyclohexylquinolin-6-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 174288854) has the molecular formula C33H36N4O4 and a molecular weight of 552.68 g/mol. Its IUPAC name is 3-[6-[(3S)-1-[(2-cyclohexylquinolin-6-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[(3S)-1-[(2-cyclohexylquinolin-6-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 174288854
• Molecular Formula: C33H36N4O4
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.27
• IUPAC Name: 3-[6-[(3S)-1-[(2-cyclohexylquinolin-6-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(O[C@H]4CCN(Cc5ccc6nc(C7CCCCC7)ccc6c5)C4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C33H36N4O4/c38-31-13-12-30(32(39)35-31)37-19-24-17-25(8-9-27(24)33(37)40)41-26-14-15-36(20-26)18-21-6-10-29-23(16-21)7-11-28(34-29)22-4-2-1-3-5-22/h6-11,16-17,22,26,30H,1-5,12-15,18-20H2,(H,35,38,39)/t26-,30?/m0/s1
• InChIKey: LGMQTIXBXKPRNJ-PKMDPOOCSA-N
• XLogP: 4.70
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	4.70
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-[(2-cyclohexylquinolin-6-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[(3S)-1-[(2-cyclohexylquinolin-6-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 174288854) is 3-[6-[(3S)-1-[(2-cyclohexylquinolin-6-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-[(2-cyclohexylquinolin-6-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[(3S)-1-[(2-cyclohexylquinolin-6-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(O[C@H]4CCN(Cc5ccc6nc(C7CCCCC7)ccc6c5)C4)ccc3C2=O)C(=O)N1.

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

The InChIKey is LGMQTIXBXKPRNJ-PKMDPOOCSA-N. The full InChI is InChI=1S/C33H36N4O4/c38-31-13-12-30(32(39)35-31)37-19-24-17-25(8-9-27(24)33(37)40)41-26-14-15-36(20-26)18-21-6-10-29-23(16-21)7-11-28(34-29)22-4-2-1-3-5-22/h6-11,16-17,22,26,30H,1-5,12-15,18-20H2,(H,35,38,39)/t26-,30?/m0/s1.

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

3-[6-[(3S)-1-[(2-cyclohexylquinolin-6-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 552.68 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(3S)-1-[(2-cyclohexylquinolin-6-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 174288854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).