2-(4-cyanophenoxy)ethyl-[[7-(oxan-2-ylcarbamoyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]methyl]carbamic acid

C24H33N5O5 — CID 70105422

About 2-(4-cyanophenoxy)ethyl-[[7-(oxan-2-ylcarbamoyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]methyl]carbamic acid

2-(4-cyanophenoxy)ethyl-[[7-(oxan-2-ylcarbamoyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]methyl]carbamic acid (PubChem CID 70105422) has the molecular formula C24H33N5O5 and a molecular weight of 471.56 g/mol. Its IUPAC name is 2-(4-cyanophenoxy)ethyl-[[7-(oxan-2-ylcarbamoyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]methyl]carbamic acid.

Molecular Properties

• Compound Name: 2-(4-cyanophenoxy)ethyl-[[7-(oxan-2-ylcarbamoyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]methyl]carbamic acid
• PubChem CID: 70105422
• Molecular Formula: C24H33N5O5
• Molecular Weight: 471.56 g/mol
• Exact Mass: 471.25
• IUPAC Name: 2-(4-cyanophenoxy)ethyl-[[7-(oxan-2-ylcarbamoyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]methyl]carbamic acid
• SMILES: N#Cc1ccc(OCCN(CN2CC3CC(C2)CN(C(=O)NC2CCCCO2)C3)C(=O)O)cc1
• InChI: InChI=1S/C24H33N5O5/c25-12-18-4-6-21(7-5-18)33-10-8-28(24(31)32)17-27-13-19-11-20(14-27)16-29(15-19)23(30)26-22-3-1-2-9-34-22/h4-7,19-20,22H,1-3,8-11,13-17H2,(H,26,30)(H,31,32)
• InChIKey: FTDVRYRTNWRQCU-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 118.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.56
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenoxy)ethyl-[[7-(oxan-2-ylcarbamoyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]methyl]carbamic acid?

The IUPAC name of 2-(4-cyanophenoxy)ethyl-[[7-(oxan-2-ylcarbamoyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]methyl]carbamic acid (CID 70105422) is 2-(4-cyanophenoxy)ethyl-[[7-(oxan-2-ylcarbamoyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]methyl]carbamic acid.

What is the SMILES notation for 2-(4-cyanophenoxy)ethyl-[[7-(oxan-2-ylcarbamoyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]methyl]carbamic acid?

The canonical SMILES for 2-(4-cyanophenoxy)ethyl-[[7-(oxan-2-ylcarbamoyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]methyl]carbamic acid is N#Cc1ccc(OCCN(CN2CC3CC(C2)CN(C(=O)NC2CCCCO2)C3)C(=O)O)cc1.

What is the InChIKey of 2-(4-cyanophenoxy)ethyl-[[7-(oxan-2-ylcarbamoyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]methyl]carbamic acid?

The InChIKey is FTDVRYRTNWRQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O5/c25-12-18-4-6-21(7-5-18)33-10-8-28(24(31)32)17-27-13-19-11-20(14-27)16-29(15-19)23(30)26-22-3-1-2-9-34-22/h4-7,19-20,22H,1-3,8-11,13-17H2,(H,26,30)(H,31,32).

What are the key properties of 2-(4-cyanophenoxy)ethyl-[[7-(oxan-2-ylcarbamoyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]methyl]carbamic acid?

2-(4-cyanophenoxy)ethyl-[[7-(oxan-2-ylcarbamoyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]methyl]carbamic acid has a molecular weight of 471.56 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-cyanophenoxy)ethyl-[[7-(oxan-2-ylcarbamoyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]methyl]carbamic acid is sourced from PubChem (CID 70105422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).