2-hydroxy-3-methyl-6-[[7-(2-propan-2-ylpyrazol-3-yl)-3-azabicyclo[4.1.0]heptan-6-yl]methoxy]benzaldehyde

C21H27N3O3 — CID 123219615

About 2-hydroxy-3-methyl-6-[[7-(2-propan-2-ylpyrazol-3-yl)-3-azabicyclo[4.1.0]heptan-6-yl]methoxy]benzaldehyde

2-hydroxy-3-methyl-6-[[7-(2-propan-2-ylpyrazol-3-yl)-3-azabicyclo[4.1.0]heptan-6-yl]methoxy]benzaldehyde (PubChem CID 123219615) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 2-hydroxy-3-methyl-6-[[7-(2-propan-2-ylpyrazol-3-yl)-3-azabicyclo[4.1.0]heptan-6-yl]methoxy]benzaldehyde.

Molecular Properties

• Compound Name: 2-hydroxy-3-methyl-6-[[7-(2-propan-2-ylpyrazol-3-yl)-3-azabicyclo[4.1.0]heptan-6-yl]methoxy]benzaldehyde
• PubChem CID: 123219615
• Molecular Formula: C21H27N3O3
• Molecular Weight: 369.47 g/mol
• Exact Mass: 369.21
• IUPAC Name: 2-hydroxy-3-methyl-6-[[7-(2-propan-2-ylpyrazol-3-yl)-3-azabicyclo[4.1.0]heptan-6-yl]methoxy]benzaldehyde
• SMILES: Cc1ccc(OCC23CCNCC2C3c2ccnn2C(C)C)c(C=O)c1O
• InChI: InChI=1S/C21H27N3O3/c1-13(2)24-17(6-8-23-24)19-16-10-22-9-7-21(16,19)12-27-18-5-4-14(3)20(26)15(18)11-25/h4-6,8,11,13,16,19,22,26H,7,9-10,12H2,1-3H3
• InChIKey: PJNLHUSLIBBWNY-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 76.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.47
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-methyl-6-[[7-(2-propan-2-ylpyrazol-3-yl)-3-azabicyclo[4.1.0]heptan-6-yl]methoxy]benzaldehyde?

The IUPAC name of 2-hydroxy-3-methyl-6-[[7-(2-propan-2-ylpyrazol-3-yl)-3-azabicyclo[4.1.0]heptan-6-yl]methoxy]benzaldehyde (CID 123219615) is 2-hydroxy-3-methyl-6-[[7-(2-propan-2-ylpyrazol-3-yl)-3-azabicyclo[4.1.0]heptan-6-yl]methoxy]benzaldehyde.

What is the SMILES notation for 2-hydroxy-3-methyl-6-[[7-(2-propan-2-ylpyrazol-3-yl)-3-azabicyclo[4.1.0]heptan-6-yl]methoxy]benzaldehyde?

The canonical SMILES for 2-hydroxy-3-methyl-6-[[7-(2-propan-2-ylpyrazol-3-yl)-3-azabicyclo[4.1.0]heptan-6-yl]methoxy]benzaldehyde is Cc1ccc(OCC23CCNCC2C3c2ccnn2C(C)C)c(C=O)c1O.

What is the InChIKey of 2-hydroxy-3-methyl-6-[[7-(2-propan-2-ylpyrazol-3-yl)-3-azabicyclo[4.1.0]heptan-6-yl]methoxy]benzaldehyde?

The InChIKey is PJNLHUSLIBBWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-13(2)24-17(6-8-23-24)19-16-10-22-9-7-21(16,19)12-27-18-5-4-14(3)20(26)15(18)11-25/h4-6,8,11,13,16,19,22,26H,7,9-10,12H2,1-3H3.

What are the key properties of 2-hydroxy-3-methyl-6-[[7-(2-propan-2-ylpyrazol-3-yl)-3-azabicyclo[4.1.0]heptan-6-yl]methoxy]benzaldehyde?

2-hydroxy-3-methyl-6-[[7-(2-propan-2-ylpyrazol-3-yl)-3-azabicyclo[4.1.0]heptan-6-yl]methoxy]benzaldehyde has a molecular weight of 369.47 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-3-methyl-6-[[7-(2-propan-2-ylpyrazol-3-yl)-3-azabicyclo[4.1.0]heptan-6-yl]methoxy]benzaldehyde is sourced from PubChem (CID 123219615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).