2-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]amino]quinazolin-6-yl]oxy-N-[2-[2-[2-(hydroxymethoxy)ethoxy]ethoxy]ethyl]acetamide

C30H34N6O9 — CID 156527856

About 2-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]amino]quinazolin-6-yl]oxy-N-[2-[2-[2-(hydroxymethoxy)ethoxy]ethoxy]ethyl]acetamide

2-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]amino]quinazolin-6-yl]oxy-N-[2-[2-[2-(hydroxymethoxy)ethoxy]ethoxy]ethyl]acetamide (PubChem CID 156527856) has the molecular formula C30H34N6O9 and a molecular weight of 622.63 g/mol. Its IUPAC name is 2-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]amino]quinazolin-6-yl]oxy-N-[2-[2-[2-(hydroxymethoxy)ethoxy]ethoxy]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]amino]quinazolin-6-yl]oxy-N-[2-[2-[2-(hydroxymethoxy)ethoxy]ethoxy]ethyl]acetamide
• PubChem CID: 156527856
• Molecular Formula: C30H34N6O9
• Molecular Weight: 622.63 g/mol
• Exact Mass: 622.24
• IUPAC Name: 2-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]amino]quinazolin-6-yl]oxy-N-[2-[2-[2-(hydroxymethoxy)ethoxy]ethoxy]ethyl]acetamide
• SMILES: O=C(COc1ccc2ncnc(Nc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4)c2c1)NCCOCCOCCOCO
• InChI: InChI=1S/C30H34N6O9/c37-18-44-12-11-43-10-9-42-8-7-31-27(39)16-45-21-3-4-24-23(14-21)28(33-17-32-24)34-20-2-1-19-15-36(30(41)22(19)13-20)25-5-6-26(38)35-29(25)40/h1-4,13-14,17,25,37H,5-12,15-16,18H2,(H,31,39)(H,32,33,34)(H,35,38,40)
• InChIKey: IMTQLJBPCFBOSV-UHFFFAOYSA-N
• XLogP: 0.63
• TPSA: 190.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.63
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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 2-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]amino]quinazolin-6-yl]oxy-N-[2-[2-[2-(hydroxymethoxy)ethoxy]ethoxy]ethyl]acetamide?

The IUPAC name of 2-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]amino]quinazolin-6-yl]oxy-N-[2-[2-[2-(hydroxymethoxy)ethoxy]ethoxy]ethyl]acetamide (CID 156527856) is 2-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]amino]quinazolin-6-yl]oxy-N-[2-[2-[2-(hydroxymethoxy)ethoxy]ethoxy]ethyl]acetamide.

What is the SMILES notation for 2-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]amino]quinazolin-6-yl]oxy-N-[2-[2-[2-(hydroxymethoxy)ethoxy]ethoxy]ethyl]acetamide?

The canonical SMILES for 2-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]amino]quinazolin-6-yl]oxy-N-[2-[2-[2-(hydroxymethoxy)ethoxy]ethoxy]ethyl]acetamide is O=C(COc1ccc2ncnc(Nc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4)c2c1)NCCOCCOCCOCO.

What is the InChIKey of 2-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]amino]quinazolin-6-yl]oxy-N-[2-[2-[2-(hydroxymethoxy)ethoxy]ethoxy]ethyl]acetamide?

The InChIKey is IMTQLJBPCFBOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O9/c37-18-44-12-11-43-10-9-42-8-7-31-27(39)16-45-21-3-4-24-23(14-21)28(33-17-32-24)34-20-2-1-19-15-36(30(41)22(19)13-20)25-5-6-26(38)35-29(25)40/h1-4,13-14,17,25,37H,5-12,15-16,18H2,(H,31,39)(H,32,33,34)(H,35,38,40).

What are the key properties of 2-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]amino]quinazolin-6-yl]oxy-N-[2-[2-[2-(hydroxymethoxy)ethoxy]ethoxy]ethyl]acetamide?

2-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]amino]quinazolin-6-yl]oxy-N-[2-[2-[2-(hydroxymethoxy)ethoxy]ethoxy]ethyl]acetamide has a molecular weight of 622.63 g/mol, XLogP of 0.63, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]amino]quinazolin-6-yl]oxy-N-[2-[2-[2-(hydroxymethoxy)ethoxy]ethoxy]ethyl]acetamide is sourced from PubChem (CID 156527856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).