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

C24H27ClN4O2 — CID 24998867

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

2-[7-[2-(4-chlorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-[(4-cyanophenyl)methyl]acetamide (PubChem CID 24998867) has the molecular formula C24H27ClN4O2 and a molecular weight of 438.96 g/mol. Its IUPAC name is 2-[7-[2-(4-chlorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-[(4-cyanophenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[7-[2-(4-chlorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-[(4-cyanophenyl)methyl]acetamide
• PubChem CID: 24998867
• Molecular Formula: C24H27ClN4O2
• Molecular Weight: 438.96 g/mol
• Exact Mass: 438.18
• IUPAC Name: 2-[7-[2-(4-chlorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-[(4-cyanophenyl)methyl]acetamide
• SMILES: N#Cc1ccc(CNC(=O)CN2CC3CN(CCc4ccc(Cl)cc4)CC(C2)O3)cc1
• InChI: InChI=1S/C24H27ClN4O2/c25-21-7-5-18(6-8-21)9-10-28-13-22-15-29(16-23(14-28)31-22)17-24(30)27-12-20-3-1-19(11-26)2-4-20/h1-8,22-23H,9-10,12-17H2,(H,27,30)
• InChIKey: BUYBAOSSHXFZLC-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 68.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.96
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[7-[2-(4-chlorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-[(4-cyanophenyl)methyl]acetamide (CID 24998867) is 2-[7-[2-(4-chlorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-[(4-cyanophenyl)methyl]acetamide.

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

The canonical SMILES for 2-[7-[2-(4-chlorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-[(4-cyanophenyl)methyl]acetamide is N#Cc1ccc(CNC(=O)CN2CC3CN(CCc4ccc(Cl)cc4)CC(C2)O3)cc1.

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

The InChIKey is BUYBAOSSHXFZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O2/c25-21-7-5-18(6-8-21)9-10-28-13-22-15-29(16-23(14-28)31-22)17-24(30)27-12-20-3-1-19(11-26)2-4-20/h1-8,22-23H,9-10,12-17H2,(H,27,30).

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

2-[7-[2-(4-chlorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-[(4-cyanophenyl)methyl]acetamide has a molecular weight of 438.96 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[2-(4-chlorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-[(4-cyanophenyl)methyl]acetamide is sourced from PubChem (CID 24998867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).