tert-butyl 3-[[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]methyl]azetidine-1-carboxylate

C28H30N8O2 — CID 59320281

About tert-butyl 3-[[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]methyl]azetidine-1-carboxylate

tert-butyl 3-[[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]methyl]azetidine-1-carboxylate (PubChem CID 59320281) has the molecular formula C28H30N8O2 and a molecular weight of 510.60 g/mol. Its IUPAC name is tert-butyl 3-[[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]methyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]methyl]azetidine-1-carboxylate
• PubChem CID: 59320281
• Molecular Formula: C28H30N8O2
• Molecular Weight: 510.60 g/mol
• Exact Mass: 510.25
• IUPAC Name: tert-butyl 3-[[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]methyl]azetidine-1-carboxylate
• SMILES: Cc1ccc2nnc(Cc3ccc4ncc(-c5cnn(CC6CN(C(=O)OC(C)(C)C)C6)c5)cc4c3)n2n1
• InChI: InChI=1S/C28H30N8O2/c1-18-5-8-25-31-32-26(36(25)33-18)10-19-6-7-24-21(9-19)11-22(12-29-24)23-13-30-35(17-23)16-20-14-34(15-20)27(37)38-28(2,3)4/h5-9,11-13,17,20H,10,14-16H2,1-4H3
• InChIKey: CBUTXRYGABHWBR-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 103.33 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.60
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]methyl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]methyl]azetidine-1-carboxylate (CID 59320281) is tert-butyl 3-[[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]methyl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]methyl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]methyl]azetidine-1-carboxylate is Cc1ccc2nnc(Cc3ccc4ncc(-c5cnn(CC6CN(C(=O)OC(C)(C)C)C6)c5)cc4c3)n2n1.

What is the InChIKey of tert-butyl 3-[[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]methyl]azetidine-1-carboxylate?

The InChIKey is CBUTXRYGABHWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O2/c1-18-5-8-25-31-32-26(36(25)33-18)10-19-6-7-24-21(9-19)11-22(12-29-24)23-13-30-35(17-23)16-20-14-34(15-20)27(37)38-28(2,3)4/h5-9,11-13,17,20H,10,14-16H2,1-4H3.

What are the key properties of tert-butyl 3-[[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]methyl]azetidine-1-carboxylate?

tert-butyl 3-[[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]methyl]azetidine-1-carboxylate has a molecular weight of 510.60 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 59320281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).