3-[6-[4-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C26H39N5O6 — CID 171514857

About 3-[6-[4-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171514857) has the molecular formula C26H39N5O6 and a molecular weight of 517.63 g/mol. Its IUPAC name is 3-[6-[4-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 171514857
• Molecular Formula: C26H39N5O6
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.29
• IUPAC Name: 3-[6-[4-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: NCCOCCOCCOCCCN1CCN(c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1
• InChI: InChI=1S/C26H39N5O6/c27-6-13-36-15-17-37-16-14-35-12-1-7-29-8-10-30(11-9-29)21-2-3-22-20(18-21)19-31(26(22)34)23-4-5-24(32)28-25(23)33/h2-3,18,23H,1,4-17,19,27H2,(H,28,32,33)
• InChIKey: SMIWCVVYOGKMIC-UHFFFAOYSA-N
• XLogP: -0.03
• TPSA: 126.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	-0.03
H-Bond Donors ≤ 5	2
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-[4-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171514857) is 3-[6-[4-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is NCCOCCOCCOCCCN1CCN(c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1.

What is the InChIKey of 3-[6-[4-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is SMIWCVVYOGKMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5O6/c27-6-13-36-15-17-37-16-14-35-12-1-7-29-8-10-30(11-9-29)21-2-3-22-20(18-21)19-31(26(22)34)23-4-5-24(32)28-25(23)33/h2-3,18,23H,1,4-17,19,27H2,(H,28,32,33).

What are the key properties of 3-[6-[4-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[4-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 517.63 g/mol, XLogP of -0.03, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171514857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).