5-[7-[4-(2-azabicyclo[2.2.2]octan-2-ylmethyl)phenyl]-6-methylimidazo[1,2-b]pyridazin-3-yl]-2-(4-methyltriazol-2-yl)-1,8-naphthyridine

C32H31N9 — CID 162389384

About 5-[7-[4-(2-azabicyclo[2.2.2]octan-2-ylmethyl)phenyl]-6-methylimidazo[1,2-b]pyridazin-3-yl]-2-(4-methyltriazol-2-yl)-1,8-naphthyridine

5-[7-[4-(2-azabicyclo[2.2.2]octan-2-ylmethyl)phenyl]-6-methylimidazo[1,2-b]pyridazin-3-yl]-2-(4-methyltriazol-2-yl)-1,8-naphthyridine (PubChem CID 162389384) has the molecular formula C32H31N9 and a molecular weight of 541.66 g/mol. Its IUPAC name is 5-[7-[4-(2-azabicyclo[2.2.2]octan-2-ylmethyl)phenyl]-6-methylimidazo[1,2-b]pyridazin-3-yl]-2-(4-methyltriazol-2-yl)-1,8-naphthyridine.

Molecular Properties

• Compound Name: 5-[7-[4-(2-azabicyclo[2.2.2]octan-2-ylmethyl)phenyl]-6-methylimidazo[1,2-b]pyridazin-3-yl]-2-(4-methyltriazol-2-yl)-1,8-naphthyridine
• PubChem CID: 162389384
• Molecular Formula: C32H31N9
• Molecular Weight: 541.66 g/mol
• Exact Mass: 541.27
• IUPAC Name: 5-[7-[4-(2-azabicyclo[2.2.2]octan-2-ylmethyl)phenyl]-6-methylimidazo[1,2-b]pyridazin-3-yl]-2-(4-methyltriazol-2-yl)-1,8-naphthyridine
• SMILES: Cc1cnn(-c2ccc3c(-c4cnc5cc(-c6ccc(CN7CC8CCC7CC8)cc6)c(C)nn45)ccnc3n2)n1
• InChI: InChI=1S/C32H31N9/c1-20-16-35-41(37-20)30-12-11-27-26(13-14-33-32(27)36-30)29-17-34-31-15-28(21(2)38-40(29)31)24-7-3-22(4-8-24)18-39-19-23-5-9-25(39)10-6-23/h3-4,7-8,11-17,23,25H,5-6,9-10,18-19H2,1-2H3
• InChIKey: GXXNLJZPTOLAIM-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 89.92 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.66
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[7-[4-(2-azabicyclo[2.2.2]octan-2-ylmethyl)phenyl]-6-methylimidazo[1,2-b]pyridazin-3-yl]-2-(4-methyltriazol-2-yl)-1,8-naphthyridine?

The IUPAC name of 5-[7-[4-(2-azabicyclo[2.2.2]octan-2-ylmethyl)phenyl]-6-methylimidazo[1,2-b]pyridazin-3-yl]-2-(4-methyltriazol-2-yl)-1,8-naphthyridine (CID 162389384) is 5-[7-[4-(2-azabicyclo[2.2.2]octan-2-ylmethyl)phenyl]-6-methylimidazo[1,2-b]pyridazin-3-yl]-2-(4-methyltriazol-2-yl)-1,8-naphthyridine.

What is the SMILES notation for 5-[7-[4-(2-azabicyclo[2.2.2]octan-2-ylmethyl)phenyl]-6-methylimidazo[1,2-b]pyridazin-3-yl]-2-(4-methyltriazol-2-yl)-1,8-naphthyridine?

The canonical SMILES for 5-[7-[4-(2-azabicyclo[2.2.2]octan-2-ylmethyl)phenyl]-6-methylimidazo[1,2-b]pyridazin-3-yl]-2-(4-methyltriazol-2-yl)-1,8-naphthyridine is Cc1cnn(-c2ccc3c(-c4cnc5cc(-c6ccc(CN7CC8CCC7CC8)cc6)c(C)nn45)ccnc3n2)n1.

What is the InChIKey of 5-[7-[4-(2-azabicyclo[2.2.2]octan-2-ylmethyl)phenyl]-6-methylimidazo[1,2-b]pyridazin-3-yl]-2-(4-methyltriazol-2-yl)-1,8-naphthyridine?

The InChIKey is GXXNLJZPTOLAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N9/c1-20-16-35-41(37-20)30-12-11-27-26(13-14-33-32(27)36-30)29-17-34-31-15-28(21(2)38-40(29)31)24-7-3-22(4-8-24)18-39-19-23-5-9-25(39)10-6-23/h3-4,7-8,11-17,23,25H,5-6,9-10,18-19H2,1-2H3.

What are the key properties of 5-[7-[4-(2-azabicyclo[2.2.2]octan-2-ylmethyl)phenyl]-6-methylimidazo[1,2-b]pyridazin-3-yl]-2-(4-methyltriazol-2-yl)-1,8-naphthyridine?

5-[7-[4-(2-azabicyclo[2.2.2]octan-2-ylmethyl)phenyl]-6-methylimidazo[1,2-b]pyridazin-3-yl]-2-(4-methyltriazol-2-yl)-1,8-naphthyridine has a molecular weight of 541.66 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-[4-(2-azabicyclo[2.2.2]octan-2-ylmethyl)phenyl]-6-methylimidazo[1,2-b]pyridazin-3-yl]-2-(4-methyltriazol-2-yl)-1,8-naphthyridine is sourced from PubChem (CID 162389384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).