tert-butyl 3-[1-[6-chloro-4-[methyl(prop-2-enyl)amino]pyridazin-3-yl]ethenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C22H31ClN4O2 — CID 168845791

About tert-butyl 3-[1-[6-chloro-4-[methyl(prop-2-enyl)amino]pyridazin-3-yl]ethenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[1-[6-chloro-4-[methyl(prop-2-enyl)amino]pyridazin-3-yl]ethenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 168845791) has the molecular formula C22H31ClN4O2 and a molecular weight of 418.97 g/mol. Its IUPAC name is tert-butyl 3-[1-[6-chloro-4-[methyl(prop-2-enyl)amino]pyridazin-3-yl]ethenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[1-[6-chloro-4-[methyl(prop-2-enyl)amino]pyridazin-3-yl]ethenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 168845791
• Molecular Formula: C22H31ClN4O2
• Molecular Weight: 418.97 g/mol
• Exact Mass: 418.21
• IUPAC Name: tert-butyl 3-[1-[6-chloro-4-[methyl(prop-2-enyl)amino]pyridazin-3-yl]ethenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: C=CCN(C)c1cc(Cl)nnc1C(=C)C1CC2CCC(C1)N2C(=O)OC(C)(C)C
• InChI: InChI=1S/C22H31ClN4O2/c1-7-10-26(6)18-13-19(23)24-25-20(18)14(2)15-11-16-8-9-17(12-15)27(16)21(28)29-22(3,4)5/h7,13,15-17H,1-2,8-12H2,3-6H3
• InChIKey: WWLFBIBXWVPKEZ-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 58.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.97
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[6-chloro-4-[methyl(prop-2-enyl)amino]pyridazin-3-yl]ethenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[1-[6-chloro-4-[methyl(prop-2-enyl)amino]pyridazin-3-yl]ethenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 168845791) is tert-butyl 3-[1-[6-chloro-4-[methyl(prop-2-enyl)amino]pyridazin-3-yl]ethenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[1-[6-chloro-4-[methyl(prop-2-enyl)amino]pyridazin-3-yl]ethenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[1-[6-chloro-4-[methyl(prop-2-enyl)amino]pyridazin-3-yl]ethenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is C=CCN(C)c1cc(Cl)nnc1C(=C)C1CC2CCC(C1)N2C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 3-[1-[6-chloro-4-[methyl(prop-2-enyl)amino]pyridazin-3-yl]ethenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is WWLFBIBXWVPKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN4O2/c1-7-10-26(6)18-13-19(23)24-25-20(18)14(2)15-11-16-8-9-17(12-15)27(16)21(28)29-22(3,4)5/h7,13,15-17H,1-2,8-12H2,3-6H3.

What are the key properties of tert-butyl 3-[1-[6-chloro-4-[methyl(prop-2-enyl)amino]pyridazin-3-yl]ethenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[1-[6-chloro-4-[methyl(prop-2-enyl)amino]pyridazin-3-yl]ethenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 418.97 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[1-[6-chloro-4-[methyl(prop-2-enyl)amino]pyridazin-3-yl]ethenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 168845791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).