[5-[[3-(hydroxymethyl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(1,2,3-triazabicyclo[4.1.0]hept-3-en-2-yl)phenyl]methanone

C23H27N5O3 — CID 123292448

About [5-[[3-(hydroxymethyl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(1,2,3-triazabicyclo[4.1.0]hept-3-en-2-yl)phenyl]methanone

[5-[[3-(hydroxymethyl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(1,2,3-triazabicyclo[4.1.0]hept-3-en-2-yl)phenyl]methanone (PubChem CID 123292448) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is [5-[[3-(hydroxymethyl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(1,2,3-triazabicyclo[4.1.0]hept-3-en-2-yl)phenyl]methanone.

Molecular Properties

• Compound Name: [5-[[3-(hydroxymethyl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(1,2,3-triazabicyclo[4.1.0]hept-3-en-2-yl)phenyl]methanone
• PubChem CID: 123292448
• Molecular Formula: C23H27N5O3
• Molecular Weight: 421.50 g/mol
• Exact Mass: 421.21
• IUPAC Name: [5-[[3-(hydroxymethyl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(1,2,3-triazabicyclo[4.1.0]hept-3-en-2-yl)phenyl]methanone
• SMILES: CC1CCC(Oc2ncccc2CO)CN1C(=O)c1ccccc1N1N=CCC2CN21
• InChI: InChI=1S/C23H27N5O3/c1-16-8-9-19(31-22-17(15-29)5-4-11-24-22)14-26(16)23(30)20-6-2-3-7-21(20)28-25-12-10-18-13-27(18)28/h2-7,11-12,16,18-19,29H,8-10,13-15H2,1H3
• InChIKey: QJUJXEUDPCXAGT-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 81.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.50
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[[3-(hydroxymethyl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(1,2,3-triazabicyclo[4.1.0]hept-3-en-2-yl)phenyl]methanone?

The IUPAC name of [5-[[3-(hydroxymethyl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(1,2,3-triazabicyclo[4.1.0]hept-3-en-2-yl)phenyl]methanone (CID 123292448) is [5-[[3-(hydroxymethyl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(1,2,3-triazabicyclo[4.1.0]hept-3-en-2-yl)phenyl]methanone.

What is the SMILES notation for [5-[[3-(hydroxymethyl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(1,2,3-triazabicyclo[4.1.0]hept-3-en-2-yl)phenyl]methanone?

The canonical SMILES for [5-[[3-(hydroxymethyl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(1,2,3-triazabicyclo[4.1.0]hept-3-en-2-yl)phenyl]methanone is CC1CCC(Oc2ncccc2CO)CN1C(=O)c1ccccc1N1N=CCC2CN21.

What is the InChIKey of [5-[[3-(hydroxymethyl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(1,2,3-triazabicyclo[4.1.0]hept-3-en-2-yl)phenyl]methanone?

The InChIKey is QJUJXEUDPCXAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-16-8-9-19(31-22-17(15-29)5-4-11-24-22)14-26(16)23(30)20-6-2-3-7-21(20)28-25-12-10-18-13-27(18)28/h2-7,11-12,16,18-19,29H,8-10,13-15H2,1H3.

What are the key properties of [5-[[3-(hydroxymethyl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(1,2,3-triazabicyclo[4.1.0]hept-3-en-2-yl)phenyl]methanone?

[5-[[3-(hydroxymethyl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(1,2,3-triazabicyclo[4.1.0]hept-3-en-2-yl)phenyl]methanone has a molecular weight of 421.50 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[3-(hydroxymethyl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(1,2,3-triazabicyclo[4.1.0]hept-3-en-2-yl)phenyl]methanone is sourced from PubChem (CID 123292448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).