N-[2-(2,5-dimethoxyphenyl)ethyl]-3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide

C29H35N7O4 — CID 20903665

About N-[2-(2,5-dimethoxyphenyl)ethyl]-3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide

N-[2-(2,5-dimethoxyphenyl)ethyl]-3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide (PubChem CID 20903665) has the molecular formula C29H35N7O4 and a molecular weight of 545.64 g/mol. Its IUPAC name is N-[2-(2,5-dimethoxyphenyl)ethyl]-3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide.

Molecular Properties

• Compound Name: N-[2-(2,5-dimethoxyphenyl)ethyl]-3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
• PubChem CID: 20903665
• Molecular Formula: C29H35N7O4
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.28
• IUPAC Name: N-[2-(2,5-dimethoxyphenyl)ethyl]-3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
• SMILES: COc1cccc(N2CCN(c3ccc4nnc(CCC(=O)NCCc5cc(OC)ccc5OC)n4n3)CC2)c1
• InChI: InChI=1S/C29H35N7O4/c1-38-23-6-4-5-22(20-23)34-15-17-35(18-16-34)28-10-9-26-31-32-27(36(26)33-28)11-12-29(37)30-14-13-21-19-24(39-2)7-8-25(21)40-3/h4-10,19-20H,11-18H2,1-3H3,(H,30,37)
• InChIKey: RMIOOFCKVYGTDE-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 106.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dimethoxyphenyl)ethyl]-3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide?

The IUPAC name of N-[2-(2,5-dimethoxyphenyl)ethyl]-3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide (CID 20903665) is N-[2-(2,5-dimethoxyphenyl)ethyl]-3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide.

What is the SMILES notation for N-[2-(2,5-dimethoxyphenyl)ethyl]-3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide?

The canonical SMILES for N-[2-(2,5-dimethoxyphenyl)ethyl]-3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide is COc1cccc(N2CCN(c3ccc4nnc(CCC(=O)NCCc5cc(OC)ccc5OC)n4n3)CC2)c1.

What is the InChIKey of N-[2-(2,5-dimethoxyphenyl)ethyl]-3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide?

The InChIKey is RMIOOFCKVYGTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O4/c1-38-23-6-4-5-22(20-23)34-15-17-35(18-16-34)28-10-9-26-31-32-27(36(26)33-28)11-12-29(37)30-14-13-21-19-24(39-2)7-8-25(21)40-3/h4-10,19-20H,11-18H2,1-3H3,(H,30,37).

What are the key properties of N-[2-(2,5-dimethoxyphenyl)ethyl]-3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide?

N-[2-(2,5-dimethoxyphenyl)ethyl]-3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide has a molecular weight of 545.64 g/mol, XLogP of 2.77, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2,5-dimethoxyphenyl)ethyl]-3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide is sourced from PubChem (CID 20903665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).