3-[6-[1-benzyl-4-(pyridin-2-ylmethylamino)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C31H33N5O4 — CID 168961837

About 3-[6-[1-benzyl-4-(pyridin-2-ylmethylamino)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[1-benzyl-4-(pyridin-2-ylmethylamino)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 168961837) has the molecular formula C31H33N5O4 and a molecular weight of 539.64 g/mol. Its IUPAC name is 3-[6-[1-benzyl-4-(pyridin-2-ylmethylamino)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[1-benzyl-4-(pyridin-2-ylmethylamino)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 168961837
• Molecular Formula: C31H33N5O4
• Molecular Weight: 539.64 g/mol
• Exact Mass: 539.25
• IUPAC Name: 3-[6-[1-benzyl-4-(pyridin-2-ylmethylamino)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(OC4CN(Cc5ccccc5)CCC4NCc4ccccn4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C31H33N5O4/c37-29-12-11-27(30(38)34-29)36-19-22-16-24(9-10-25(22)31(36)39)40-28-20-35(18-21-6-2-1-3-7-21)15-13-26(28)33-17-23-8-4-5-14-32-23/h1-10,14,16,26-28,33H,11-13,15,17-20H2,(H,34,37,38)
• InChIKey: YIRSESLDGUAAGR-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.64
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-benzyl-4-(pyridin-2-ylmethylamino)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[1-benzyl-4-(pyridin-2-ylmethylamino)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 168961837) is 3-[6-[1-benzyl-4-(pyridin-2-ylmethylamino)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[1-benzyl-4-(pyridin-2-ylmethylamino)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[1-benzyl-4-(pyridin-2-ylmethylamino)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(OC4CN(Cc5ccccc5)CCC4NCc4ccccn4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[1-benzyl-4-(pyridin-2-ylmethylamino)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is YIRSESLDGUAAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O4/c37-29-12-11-27(30(38)34-29)36-19-22-16-24(9-10-25(22)31(36)39)40-28-20-35(18-21-6-2-1-3-7-21)15-13-26(28)33-17-23-8-4-5-14-32-23/h1-10,14,16,26-28,33H,11-13,15,17-20H2,(H,34,37,38).

What are the key properties of 3-[6-[1-benzyl-4-(pyridin-2-ylmethylamino)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[1-benzyl-4-(pyridin-2-ylmethylamino)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 539.64 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[1-benzyl-4-(pyridin-2-ylmethylamino)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 168961837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).