tert-butyl 4-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate

C25H34ClN7O3 — CID 146340121

About tert-butyl 4-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate

tert-butyl 4-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate (PubChem CID 146340121) has the molecular formula C25H34ClN7O3 and a molecular weight of 516.05 g/mol. Its IUPAC name is tert-butyl 4-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate
• PubChem CID: 146340121
• Molecular Formula: C25H34ClN7O3
• Molecular Weight: 516.05 g/mol
• Exact Mass: 515.24
• IUPAC Name: tert-butyl 4-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(Oc2cc(N3C4CCC3CN(c3cc(Cl)nnc3N)C4)ccn2)CC1
• InChI: InChI=1S/C25H34ClN7O3/c1-25(2,3)36-24(34)31-10-7-19(8-11-31)35-22-12-16(6-9-28-22)33-17-4-5-18(33)15-32(14-17)20-13-21(26)29-30-23(20)27/h6,9,12-13,17-19H,4-5,7-8,10-11,14-15H2,1-3H3,(H2,27,30)
• InChIKey: GFIUPMVHKJQIOO-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 109.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.05
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate (CID 146340121) is tert-butyl 4-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2cc(N3C4CCC3CN(c3cc(Cl)nnc3N)C4)ccn2)CC1.

What is the InChIKey of tert-butyl 4-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate?

The InChIKey is GFIUPMVHKJQIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN7O3/c1-25(2,3)36-24(34)31-10-7-19(8-11-31)35-22-12-16(6-9-28-22)33-17-4-5-18(33)15-32(14-17)20-13-21(26)29-30-23(20)27/h6,9,12-13,17-19H,4-5,7-8,10-11,14-15H2,1-3H3,(H2,27,30).

What are the key properties of tert-butyl 4-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate?

tert-butyl 4-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate has a molecular weight of 516.05 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 146340121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).