N-[1-benzyl-3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-4-yl]benzamide

C33H34N4O4 — CID 170074879

About N-[1-benzyl-3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-4-yl]benzamide

N-[1-benzyl-3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-4-yl]benzamide (PubChem CID 170074879) has the molecular formula C33H34N4O4 and a molecular weight of 550.66 g/mol. Its IUPAC name is N-[1-benzyl-3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-benzyl-3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-4-yl]benzamide
• PubChem CID: 170074879
• Molecular Formula: C33H34N4O4
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.26
• IUPAC Name: N-[1-benzyl-3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-4-yl]benzamide
• SMILES: C=C1CCC(N2Cc3cc(OC4CN(Cc5ccccc5)CCC4NC(=O)c4ccccc4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C33H34N4O4/c1-22-12-15-29(32(39)34-22)37-20-25-18-26(13-14-27(25)33(37)40)41-30-21-36(19-23-8-4-2-5-9-23)17-16-28(30)35-31(38)24-10-6-3-7-11-24/h2-11,13-14,18,28-30H,1,12,15-17,19-21H2,(H,34,39)(H,35,38)
• InChIKey: OQUCLVRJKAVEBK-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-benzyl-3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-4-yl]benzamide?

The IUPAC name of N-[1-benzyl-3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-4-yl]benzamide (CID 170074879) is N-[1-benzyl-3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-4-yl]benzamide.

What is the SMILES notation for N-[1-benzyl-3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-4-yl]benzamide?

The canonical SMILES for N-[1-benzyl-3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-4-yl]benzamide is C=C1CCC(N2Cc3cc(OC4CN(Cc5ccccc5)CCC4NC(=O)c4ccccc4)ccc3C2=O)C(=O)N1.

What is the InChIKey of N-[1-benzyl-3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-4-yl]benzamide?

The InChIKey is OQUCLVRJKAVEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O4/c1-22-12-15-29(32(39)34-22)37-20-25-18-26(13-14-27(25)33(37)40)41-30-21-36(19-23-8-4-2-5-9-23)17-16-28(30)35-31(38)24-10-6-3-7-11-24/h2-11,13-14,18,28-30H,1,12,15-17,19-21H2,(H,34,39)(H,35,38).

What are the key properties of N-[1-benzyl-3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-4-yl]benzamide?

N-[1-benzyl-3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-4-yl]benzamide has a molecular weight of 550.66 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-benzyl-3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-4-yl]benzamide is sourced from PubChem (CID 170074879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).