2-[7-[2-[(4-cyanobenzoyl)amino]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2,4,4-trimethylpentanoic acid

C24H34N4O4 — CID 69432892

About 2-[7-[2-[(4-cyanobenzoyl)amino]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2,4,4-trimethylpentanoic acid

2-[7-[2-[(4-cyanobenzoyl)amino]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2,4,4-trimethylpentanoic acid (PubChem CID 69432892) has the molecular formula C24H34N4O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is 2-[7-[2-[(4-cyanobenzoyl)amino]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2,4,4-trimethylpentanoic acid.

Molecular Properties

• Compound Name: 2-[7-[2-[(4-cyanobenzoyl)amino]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2,4,4-trimethylpentanoic acid
• PubChem CID: 69432892
• Molecular Formula: C24H34N4O4
• Molecular Weight: 442.56 g/mol
• Exact Mass: 442.26
• IUPAC Name: 2-[7-[2-[(4-cyanobenzoyl)amino]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2,4,4-trimethylpentanoic acid
• SMILES: CC(C)(C)CC(C)(C(=O)O)N1CC2CN(CCNC(=O)c3ccc(C#N)cc3)CC(C1)O2
• InChI: InChI=1S/C24H34N4O4/c1-23(2,3)16-24(4,22(30)31)28-14-19-12-27(13-20(15-28)32-19)10-9-26-21(29)18-7-5-17(11-25)6-8-18/h5-8,19-20H,9-10,12-16H2,1-4H3,(H,26,29)(H,30,31)
• InChIKey: IAVGSMBODGQJEY-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 105.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.56
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[7-[2-[(4-cyanobenzoyl)amino]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2,4,4-trimethylpentanoic acid?

The IUPAC name of 2-[7-[2-[(4-cyanobenzoyl)amino]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2,4,4-trimethylpentanoic acid (CID 69432892) is 2-[7-[2-[(4-cyanobenzoyl)amino]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2,4,4-trimethylpentanoic acid.

What is the SMILES notation for 2-[7-[2-[(4-cyanobenzoyl)amino]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2,4,4-trimethylpentanoic acid?

The canonical SMILES for 2-[7-[2-[(4-cyanobenzoyl)amino]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2,4,4-trimethylpentanoic acid is CC(C)(C)CC(C)(C(=O)O)N1CC2CN(CCNC(=O)c3ccc(C#N)cc3)CC(C1)O2.

What is the InChIKey of 2-[7-[2-[(4-cyanobenzoyl)amino]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2,4,4-trimethylpentanoic acid?

The InChIKey is IAVGSMBODGQJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O4/c1-23(2,3)16-24(4,22(30)31)28-14-19-12-27(13-20(15-28)32-19)10-9-26-21(29)18-7-5-17(11-25)6-8-18/h5-8,19-20H,9-10,12-16H2,1-4H3,(H,26,29)(H,30,31).

What are the key properties of 2-[7-[2-[(4-cyanobenzoyl)amino]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2,4,4-trimethylpentanoic acid?

2-[7-[2-[(4-cyanobenzoyl)amino]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2,4,4-trimethylpentanoic acid has a molecular weight of 442.56 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[2-[(4-cyanobenzoyl)amino]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2,4,4-trimethylpentanoic acid is sourced from PubChem (CID 69432892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).