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

C32H37N5O5 — CID 178140242

About 3-[6-[(3S)-1-[(Z)-3-amino-2-[[3-(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-(oxan-4-yl)phenyl]iminomethyl]prop-2-enyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 178140242) has the molecular formula C32H37N5O5 and a molecular weight of 571.68 g/mol. Its IUPAC name is 3-[6-[(3S)-1-[(Z)-3-amino-2-[[3-(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-(oxan-4-yl)phenyl]iminomethyl]prop-2-enyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 178140242
• Molecular Formula: C32H37N5O5
• Molecular Weight: 571.68 g/mol
• Exact Mass: 571.28
• IUPAC Name: 3-[6-[(3S)-1-[(Z)-3-amino-2-[[3-(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\c1cccc(C2CCOCC2)c1)CN1CC[C@H](Oc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C1
• InChI: InChI=1S/C32H37N5O5/c33-16-21(17-34-25-3-1-2-23(14-25)22-9-12-41-13-10-22)18-36-11-8-27(20-36)42-26-4-5-28-24(15-26)19-37(32(28)40)29-6-7-30(38)35-31(29)39/h1-5,14-17,22,27,29H,6-13,18-20,33H2,(H,35,38,39)/b21-16+,34-17+/t27-,29?/m0/s1
• InChIKey: SOPHCKWXVBTOLQ-YJZFSUBGSA-N
• XLogP: 3.04
• TPSA: 126.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.68
LogP ≤ 5	3.04
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-(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-(oxan-4-yl)phenyl]iminomethyl]prop-2-enyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 178140242) is 3-[6-[(3S)-1-[(Z)-3-amino-2-[[3-(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-(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-(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\c1cccc(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-(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 SOPHCKWXVBTOLQ-YJZFSUBGSA-N. The full InChI is InChI=1S/C32H37N5O5/c33-16-21(17-34-25-3-1-2-23(14-25)22-9-12-41-13-10-22)18-36-11-8-27(20-36)42-26-4-5-28-24(15-26)19-37(32(28)40)29-6-7-30(38)35-31(29)39/h1-5,14-17,22,27,29H,6-13,18-20,33H2,(H,35,38,39)/b21-16+,34-17+/t27-,29?/m0/s1.

What are the key properties of 3-[6-[(3S)-1-[(Z)-3-amino-2-[[3-(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-(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 571.68 g/mol, XLogP of 3.04, 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-(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 178140242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).