3-N-[2-[2-[2-(aminomethoxy)ethoxy]ethoxy]ethyl]-2-N-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]quinoline-2,3-dicarboxamide

C31H34N6O8 — CID 156528531

About 3-N-[2-[2-[2-(aminomethoxy)ethoxy]ethoxy]ethyl]-2-N-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]quinoline-2,3-dicarboxamide

3-N-[2-[2-[2-(aminomethoxy)ethoxy]ethoxy]ethyl]-2-N-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]quinoline-2,3-dicarboxamide (PubChem CID 156528531) has the molecular formula C31H34N6O8 and a molecular weight of 618.65 g/mol. Its IUPAC name is 3-N-[2-[2-[2-(aminomethoxy)ethoxy]ethoxy]ethyl]-2-N-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]quinoline-2,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[2-[2-[2-(aminomethoxy)ethoxy]ethoxy]ethyl]-2-N-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]quinoline-2,3-dicarboxamide
• PubChem CID: 156528531
• Molecular Formula: C31H34N6O8
• Molecular Weight: 618.65 g/mol
• Exact Mass: 618.24
• IUPAC Name: 3-N-[2-[2-[2-(aminomethoxy)ethoxy]ethoxy]ethyl]-2-N-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]quinoline-2,3-dicarboxamide
• SMILES: NCOCCOCCOCCNC(=O)c1cc2ccccc2nc1C(=O)Nc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2
• InChI: InChI=1S/C31H34N6O8/c32-18-45-14-13-44-12-11-43-10-9-33-28(39)23-15-19-3-1-2-4-24(19)35-27(23)30(41)34-21-6-5-20-17-37(31(42)22(20)16-21)25-7-8-26(38)36-29(25)40/h1-6,15-16,25H,7-14,17-18,32H2,(H,33,39)(H,34,41)(H,36,38,40)
• InChIKey: KJELCBUGQQWVSA-UHFFFAOYSA-N
• XLogP: 0.94
• TPSA: 191.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.65
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-[2-[2-(aminomethoxy)ethoxy]ethoxy]ethyl]-2-N-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]quinoline-2,3-dicarboxamide?

The IUPAC name of 3-N-[2-[2-[2-(aminomethoxy)ethoxy]ethoxy]ethyl]-2-N-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]quinoline-2,3-dicarboxamide (CID 156528531) is 3-N-[2-[2-[2-(aminomethoxy)ethoxy]ethoxy]ethyl]-2-N-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]quinoline-2,3-dicarboxamide.

What is the SMILES notation for 3-N-[2-[2-[2-(aminomethoxy)ethoxy]ethoxy]ethyl]-2-N-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]quinoline-2,3-dicarboxamide?

The canonical SMILES for 3-N-[2-[2-[2-(aminomethoxy)ethoxy]ethoxy]ethyl]-2-N-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]quinoline-2,3-dicarboxamide is NCOCCOCCOCCNC(=O)c1cc2ccccc2nc1C(=O)Nc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2.

What is the InChIKey of 3-N-[2-[2-[2-(aminomethoxy)ethoxy]ethoxy]ethyl]-2-N-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]quinoline-2,3-dicarboxamide?

The InChIKey is KJELCBUGQQWVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O8/c32-18-45-14-13-44-12-11-43-10-9-33-28(39)23-15-19-3-1-2-4-24(19)35-27(23)30(41)34-21-6-5-20-17-37(31(42)22(20)16-21)25-7-8-26(38)36-29(25)40/h1-6,15-16,25H,7-14,17-18,32H2,(H,33,39)(H,34,41)(H,36,38,40).

What are the key properties of 3-N-[2-[2-[2-(aminomethoxy)ethoxy]ethoxy]ethyl]-2-N-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]quinoline-2,3-dicarboxamide?

3-N-[2-[2-[2-(aminomethoxy)ethoxy]ethoxy]ethyl]-2-N-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]quinoline-2,3-dicarboxamide has a molecular weight of 618.65 g/mol, XLogP of 0.94, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[2-[2-[2-(aminomethoxy)ethoxy]ethoxy]ethyl]-2-N-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]quinoline-2,3-dicarboxamide is sourced from PubChem (CID 156528531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).