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

C22H25N5O3 — CID 90012560

IUPAC3-[4-[azetidine-3-carbonyl(pyridazin-3-yl)amino]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C(C1CNC1)N(c1ccc(C2CC3CCC(C2)N3C(=O)O)cc1)c1cccnn1
InChIInChI=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)
InChIKeyZZYSRLLDEXWSNJ-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.75
Rot. Bonds4

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 Name3-[4-[azetidine-3-carbonyl(pyridazin-3-yl)amino]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID90012560
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Name3-[4-[azetidine-3-carbonyl(pyridazin-3-yl)amino]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C(C1CNC1)N(c1ccc(C2CC3CCC(C2)N3C(=O)O)cc1)c1cccnn1
InChIInChI=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)
InChIKeyZZYSRLLDEXWSNJ-UHFFFAOYSA-N
XLogP2.75
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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).