3-[6-[4-[[6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C25H26N4O4 — CID 170649555

About 3-[6-[4-[[6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[[6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170649555) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 3-[6-[4-[[6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[[6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170649555
• Molecular Formula: C25H26N4O4
• Molecular Weight: 446.51 g/mol
• Exact Mass: 446.20
• IUPAC Name: 3-[6-[4-[[6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(-c4cc(CN5CC6C(CO)C6C5)ccn4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C25H26N4O4/c30-13-20-18-11-28(12-19(18)20)9-14-5-6-26-21(7-14)15-1-2-17-16(8-15)10-29(25(17)33)22-3-4-23(31)27-24(22)32/h1-2,5-8,18-20,22,30H,3-4,9-13H2,(H,27,31,32)
• InChIKey: JTGLXQNHDVAXDM-UHFFFAOYSA-N
• XLogP: 1.18
• TPSA: 102.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.51
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[[6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[[6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170649555) is 3-[6-[4-[[6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[[6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[[6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(-c4cc(CN5CC6C(CO)C6C5)ccn4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[4-[[6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is JTGLXQNHDVAXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c30-13-20-18-11-28(12-19(18)20)9-14-5-6-26-21(7-14)15-1-2-17-16(8-15)10-29(25(17)33)22-3-4-23(31)27-24(22)32/h1-2,5-8,18-20,22,30H,3-4,9-13H2,(H,27,31,32).

What are the key properties of 3-[6-[4-[[6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[4-[[6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 446.51 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[[6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170649555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).