N-[(4-cyanophenyl)methyl]-2-[7-(2-pyridin-4-ylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide

C23H27N5O2 — CID 25002076

About N-[(4-cyanophenyl)methyl]-2-[7-(2-pyridin-4-ylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide

N-[(4-cyanophenyl)methyl]-2-[7-(2-pyridin-4-ylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide (PubChem CID 25002076) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-2-[7-(2-pyridin-4-ylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(4-cyanophenyl)methyl]-2-[7-(2-pyridin-4-ylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide
• PubChem CID: 25002076
• Molecular Formula: C23H27N5O2
• Molecular Weight: 405.50 g/mol
• Exact Mass: 405.22
• IUPAC Name: N-[(4-cyanophenyl)methyl]-2-[7-(2-pyridin-4-ylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide
• SMILES: N#Cc1ccc(CNC(=O)CN2CC3CN(CCc4ccncc4)CC(C2)O3)cc1
• InChI: InChI=1S/C23H27N5O2/c24-11-19-1-3-20(4-2-19)12-26-23(29)17-28-15-21-13-27(14-22(16-28)30-21)10-7-18-5-8-25-9-6-18/h1-6,8-9,21-22H,7,10,12-17H2,(H,26,29)
• InChIKey: NCCWDVAPOFOAGZ-UHFFFAOYSA-N
• XLogP: 1.20
• TPSA: 81.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.50
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-2-[7-(2-pyridin-4-ylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide?

The IUPAC name of N-[(4-cyanophenyl)methyl]-2-[7-(2-pyridin-4-ylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide (CID 25002076) is N-[(4-cyanophenyl)methyl]-2-[7-(2-pyridin-4-ylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide.

What is the SMILES notation for N-[(4-cyanophenyl)methyl]-2-[7-(2-pyridin-4-ylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide?

The canonical SMILES for N-[(4-cyanophenyl)methyl]-2-[7-(2-pyridin-4-ylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide is N#Cc1ccc(CNC(=O)CN2CC3CN(CCc4ccncc4)CC(C2)O3)cc1.

What is the InChIKey of N-[(4-cyanophenyl)methyl]-2-[7-(2-pyridin-4-ylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide?

The InChIKey is NCCWDVAPOFOAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2/c24-11-19-1-3-20(4-2-19)12-26-23(29)17-28-15-21-13-27(14-22(16-28)30-21)10-7-18-5-8-25-9-6-18/h1-6,8-9,21-22H,7,10,12-17H2,(H,26,29).

What are the key properties of N-[(4-cyanophenyl)methyl]-2-[7-(2-pyridin-4-ylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide?

N-[(4-cyanophenyl)methyl]-2-[7-(2-pyridin-4-ylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide has a molecular weight of 405.50 g/mol, XLogP of 1.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-cyanophenyl)methyl]-2-[7-(2-pyridin-4-ylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide is sourced from PubChem (CID 25002076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).