3-[6-[(3S)-1-[(Z)-3-amino-2-[[3-fluoro-5-(oxan-4-yl)phenyl]iminomethyl]prop-2-enyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C32H36FN5O5 — CID 178139948

About 3-[6-[(3S)-1-[(Z)-3-amino-2-[[3-fluoro-5-(oxan-4-yl)phenyl]iminomethyl]prop-2-enyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[(3S)-1-[(Z)-3-amino-2-[[3-fluoro-5-(oxan-4-yl)phenyl]iminomethyl]prop-2-enyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 178139948) has the molecular formula C32H36FN5O5 and a molecular weight of 589.67 g/mol. Its IUPAC name is 3-[6-[(3S)-1-[(Z)-3-amino-2-[[3-fluoro-5-(oxan-4-yl)phenyl]iminomethyl]prop-2-enyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[(3S)-1-[(Z)-3-amino-2-[[3-fluoro-5-(oxan-4-yl)phenyl]iminomethyl]prop-2-enyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 178139948
• Molecular Formula: C32H36FN5O5
• Molecular Weight: 589.67 g/mol
• Exact Mass: 589.27
• IUPAC Name: 3-[6-[(3S)-1-[(Z)-3-amino-2-[[3-fluoro-5-(oxan-4-yl)phenyl]iminomethyl]prop-2-enyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: N/C=C(\C=N\c1cc(F)cc(C2CCOCC2)c1)CN1CC[C@H](Oc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C1
• InChI: InChI=1S/C32H36FN5O5/c33-24-11-22(21-6-9-42-10-7-21)12-25(14-24)35-16-20(15-34)17-37-8-5-27(19-37)43-26-1-2-28-23(13-26)18-38(32(28)41)29-3-4-30(39)36-31(29)40/h1-2,11-16,21,27,29H,3-10,17-19,34H2,(H,36,39,40)/b20-15+,35-16+/t27-,29?/m0/s1
• InChIKey: IVSIBRCCCYXBCU-HJYNYRCKSA-N
• XLogP: 3.18
• TPSA: 126.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.67
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(3S)-1-[(Z)-3-amino-2-[[3-fluoro-5-(oxan-4-yl)phenyl]iminomethyl]prop-2-enyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[(3S)-1-[(Z)-3-amino-2-[[3-fluoro-5-(oxan-4-yl)phenyl]iminomethyl]prop-2-enyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 178139948) is 3-[6-[(3S)-1-[(Z)-3-amino-2-[[3-fluoro-5-(oxan-4-yl)phenyl]iminomethyl]prop-2-enyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[(3S)-1-[(Z)-3-amino-2-[[3-fluoro-5-(oxan-4-yl)phenyl]iminomethyl]prop-2-enyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[(3S)-1-[(Z)-3-amino-2-[[3-fluoro-5-(oxan-4-yl)phenyl]iminomethyl]prop-2-enyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is N/C=C(\C=N\c1cc(F)cc(C2CCOCC2)c1)CN1CC[C@H](Oc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C1.

What is the InChIKey of 3-[6-[(3S)-1-[(Z)-3-amino-2-[[3-fluoro-5-(oxan-4-yl)phenyl]iminomethyl]prop-2-enyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is IVSIBRCCCYXBCU-HJYNYRCKSA-N. The full InChI is InChI=1S/C32H36FN5O5/c33-24-11-22(21-6-9-42-10-7-21)12-25(14-24)35-16-20(15-34)17-37-8-5-27(19-37)43-26-1-2-28-23(13-26)18-38(32(28)41)29-3-4-30(39)36-31(29)40/h1-2,11-16,21,27,29H,3-10,17-19,34H2,(H,36,39,40)/b20-15+,35-16+/t27-,29?/m0/s1.

What are the key properties of 3-[6-[(3S)-1-[(Z)-3-amino-2-[[3-fluoro-5-(oxan-4-yl)phenyl]iminomethyl]prop-2-enyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[(3S)-1-[(Z)-3-amino-2-[[3-fluoro-5-(oxan-4-yl)phenyl]iminomethyl]prop-2-enyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 589.67 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(3S)-1-[(Z)-3-amino-2-[[3-fluoro-5-(oxan-4-yl)phenyl]iminomethyl]prop-2-enyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 178139948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).