3-[4-[azetidine-3-carbonyl(pyridazin-3-yl)amino]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid

C22H25N5O3 — CID 90012560

About 3-[4-[azetidine-3-carbonyl(pyridazin-3-yl)amino]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid

3-[4-[azetidine-3-carbonyl(pyridazin-3-yl)amino]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 90012560) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is 3-[4-[azetidine-3-carbonyl(pyridazin-3-yl)amino]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4-[azetidine-3-carbonyl(pyridazin-3-yl)amino]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
• PubChem CID: 90012560
• Molecular Formula: C22H25N5O3
• Molecular Weight: 407.47 g/mol
• Exact Mass: 407.20
• IUPAC Name: 3-[4-[azetidine-3-carbonyl(pyridazin-3-yl)amino]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
• SMILES: O=C(C1CNC1)N(c1ccc(C2CC3CCC(C2)N3C(=O)O)cc1)c1cccnn1
• InChI: InChI=1S/C22H25N5O3/c28-21(16-12-23-13-16)27(20-2-1-9-24-25-20)17-5-3-14(4-6-17)15-10-18-7-8-19(11-15)26(18)22(29)30/h1-6,9,15-16,18-19,23H,7-8,10-13H2,(H,29,30)
• InChIKey: ZZYSRLLDEXWSNJ-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 98.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.47
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-[azetidine-3-carbonyl(pyridazin-3-yl)amino]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?

The IUPAC name of 3-[4-[azetidine-3-carbonyl(pyridazin-3-yl)amino]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 90012560) is 3-[4-[azetidine-3-carbonyl(pyridazin-3-yl)amino]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

What is the SMILES notation for 3-[4-[azetidine-3-carbonyl(pyridazin-3-yl)amino]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?

The canonical SMILES for 3-[4-[azetidine-3-carbonyl(pyridazin-3-yl)amino]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid is O=C(C1CNC1)N(c1ccc(C2CC3CCC(C2)N3C(=O)O)cc1)c1cccnn1.

What is the InChIKey of 3-[4-[azetidine-3-carbonyl(pyridazin-3-yl)amino]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?

The InChIKey is ZZYSRLLDEXWSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c28-21(16-12-23-13-16)27(20-2-1-9-24-25-20)17-5-3-14(4-6-17)15-10-18-7-8-19(11-15)26(18)22(29)30/h1-6,9,15-16,18-19,23H,7-8,10-13H2,(H,29,30).

What are the key properties of 3-[4-[azetidine-3-carbonyl(pyridazin-3-yl)amino]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?

3-[4-[azetidine-3-carbonyl(pyridazin-3-yl)amino]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 407.47 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[azetidine-3-carbonyl(pyridazin-3-yl)amino]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 90012560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).