N-benzyl-2-[7-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide

C25H29N5O3 — CID 69401621

About N-benzyl-2-[7-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide

N-benzyl-2-[7-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide (PubChem CID 69401621) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is N-benzyl-2-[7-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[7-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide
• PubChem CID: 69401621
• Molecular Formula: C25H29N5O3
• Molecular Weight: 447.54 g/mol
• Exact Mass: 447.23
• IUPAC Name: N-benzyl-2-[7-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide
• SMILES: N#Cc1ccc(CNC(=O)CN2CC3CN(CC(=O)NCc4ccccc4)CC(C2)O3)cc1
• InChI: InChI=1S/C25H29N5O3/c26-10-19-6-8-21(9-7-19)12-28-25(32)18-30-15-22-13-29(14-23(16-30)33-22)17-24(31)27-11-20-4-2-1-3-5-20/h1-9,22-23H,11-18H2,(H,27,31)(H,28,32)
• InChIKey: RQIXAIUQZRJECE-UHFFFAOYSA-N
• XLogP: 0.88
• TPSA: 97.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.54
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-benzyl-2-[7-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide (CID 69401621) is N-benzyl-2-[7-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide.

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

The canonical SMILES for N-benzyl-2-[7-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide is N#Cc1ccc(CNC(=O)CN2CC3CN(CC(=O)NCc4ccccc4)CC(C2)O3)cc1.

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

The InChIKey is RQIXAIUQZRJECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c26-10-19-6-8-21(9-7-19)12-28-25(32)18-30-15-22-13-29(14-23(16-30)33-22)17-24(31)27-11-20-4-2-1-3-5-20/h1-9,22-23H,11-18H2,(H,27,31)(H,28,32).

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

N-benzyl-2-[7-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide has a molecular weight of 447.54 g/mol, XLogP of 0.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[7-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide is sourced from PubChem (CID 69401621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).