3-[6-[6-[4-[[(E)-3-amino-2-quinoxalin-2-ylprop-1-enyl]amino]piperidin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C35H41N7O5 — CID 166993797

About 3-[6-[6-[4-[[(E)-3-amino-2-quinoxalin-2-ylprop-1-enyl]amino]piperidin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[6-[4-[[(E)-3-amino-2-quinoxalin-2-ylprop-1-enyl]amino]piperidin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166993797) has the molecular formula C35H41N7O5 and a molecular weight of 639.76 g/mol. Its IUPAC name is 3-[6-[6-[4-[[(E)-3-amino-2-quinoxalin-2-ylprop-1-enyl]amino]piperidin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[6-[4-[[(E)-3-amino-2-quinoxalin-2-ylprop-1-enyl]amino]piperidin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 166993797
• Molecular Formula: C35H41N7O5
• Molecular Weight: 639.76 g/mol
• Exact Mass: 639.32
• IUPAC Name: 3-[6-[6-[4-[[(E)-3-amino-2-quinoxalin-2-ylprop-1-enyl]amino]piperidin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: NC/C(=C\NC1CCN(C(=O)CCCCCOc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1)c1cnc2ccccc2n1
• InChI: InChI=1S/C35H41N7O5/c36-19-24(30-21-38-28-6-3-4-7-29(28)39-30)20-37-25-13-15-41(16-14-25)33(44)8-2-1-5-17-47-26-9-10-27-23(18-26)22-42(35(27)46)31-11-12-32(43)40-34(31)45/h3-4,6-7,9-10,18,20-21,25,31,37H,1-2,5,8,11-17,19,22,36H2,(H,40,43,45)/b24-20+
• InChIKey: ICSNUNKGVRKPFR-HIXSDJFHSA-N
• XLogP: 2.91
• TPSA: 159.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.76
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[6-[4-[[(E)-3-amino-2-quinoxalin-2-ylprop-1-enyl]amino]piperidin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[6-[4-[[(E)-3-amino-2-quinoxalin-2-ylprop-1-enyl]amino]piperidin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166993797) is 3-[6-[6-[4-[[(E)-3-amino-2-quinoxalin-2-ylprop-1-enyl]amino]piperidin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[6-[4-[[(E)-3-amino-2-quinoxalin-2-ylprop-1-enyl]amino]piperidin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[6-[4-[[(E)-3-amino-2-quinoxalin-2-ylprop-1-enyl]amino]piperidin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is NC/C(=C\NC1CCN(C(=O)CCCCCOc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1)c1cnc2ccccc2n1.

What is the InChIKey of 3-[6-[6-[4-[[(E)-3-amino-2-quinoxalin-2-ylprop-1-enyl]amino]piperidin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is ICSNUNKGVRKPFR-HIXSDJFHSA-N. The full InChI is InChI=1S/C35H41N7O5/c36-19-24(30-21-38-28-6-3-4-7-29(28)39-30)20-37-25-13-15-41(16-14-25)33(44)8-2-1-5-17-47-26-9-10-27-23(18-26)22-42(35(27)46)31-11-12-32(43)40-34(31)45/h3-4,6-7,9-10,18,20-21,25,31,37H,1-2,5,8,11-17,19,22,36H2,(H,40,43,45)/b24-20+.

What are the key properties of 3-[6-[6-[4-[[(E)-3-amino-2-quinoxalin-2-ylprop-1-enyl]amino]piperidin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[6-[4-[[(E)-3-amino-2-quinoxalin-2-ylprop-1-enyl]amino]piperidin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 639.76 g/mol, XLogP of 2.91, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[6-[4-[[(E)-3-amino-2-quinoxalin-2-ylprop-1-enyl]amino]piperidin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166993797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).