2-[6-[[4-[3-[[5-[(2R)-3-methylbutan-2-yl]-1,2-oxazol-3-yl]oxy]propyl]piperazin-1-yl]methyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol

C28H36N6O3 — CID 174182579

About 2-[6-[[4-[3-[[5-[(2R)-3-methylbutan-2-yl]-1,2-oxazol-3-yl]oxy]propyl]piperazin-1-yl]methyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol

2-[6-[[4-[3-[[5-[(2R)-3-methylbutan-2-yl]-1,2-oxazol-3-yl]oxy]propyl]piperazin-1-yl]methyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol (PubChem CID 174182579) has the molecular formula C28H36N6O3 and a molecular weight of 504.64 g/mol. Its IUPAC name is 2-[6-[[4-[3-[[5-[(2R)-3-methylbutan-2-yl]-1,2-oxazol-3-yl]oxy]propyl]piperazin-1-yl]methyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol.

Molecular Properties

• Compound Name: 2-[6-[[4-[3-[[5-[(2R)-3-methylbutan-2-yl]-1,2-oxazol-3-yl]oxy]propyl]piperazin-1-yl]methyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol
• PubChem CID: 174182579
• Molecular Formula: C28H36N6O3
• Molecular Weight: 504.64 g/mol
• Exact Mass: 504.28
• IUPAC Name: 2-[6-[[4-[3-[[5-[(2R)-3-methylbutan-2-yl]-1,2-oxazol-3-yl]oxy]propyl]piperazin-1-yl]methyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol
• SMILES: CC(C)[C@@H](C)c1cc(OCCCN2CCN(Cc3cc4cc(-c5ccccc5O)nnc4[nH]3)CC2)no1
• InChI: InChI=1S/C28H36N6O3/c1-19(2)20(3)26-17-27(32-37-26)36-14-6-9-33-10-12-34(13-11-33)18-22-15-21-16-24(30-31-28(21)29-22)23-7-4-5-8-25(23)35/h4-5,7-8,15-17,19-20,35H,6,9-14,18H2,1-3H3,(H,29,31)/t20-/m1/s1
• InChIKey: UNAMXJXQOGOKMT-HXUWFJFHSA-N
• XLogP: 4.66
• TPSA: 103.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.64
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-[3-[[5-[(2R)-3-methylbutan-2-yl]-1,2-oxazol-3-yl]oxy]propyl]piperazin-1-yl]methyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol?

The IUPAC name of 2-[6-[[4-[3-[[5-[(2R)-3-methylbutan-2-yl]-1,2-oxazol-3-yl]oxy]propyl]piperazin-1-yl]methyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol (CID 174182579) is 2-[6-[[4-[3-[[5-[(2R)-3-methylbutan-2-yl]-1,2-oxazol-3-yl]oxy]propyl]piperazin-1-yl]methyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol.

What is the SMILES notation for 2-[6-[[4-[3-[[5-[(2R)-3-methylbutan-2-yl]-1,2-oxazol-3-yl]oxy]propyl]piperazin-1-yl]methyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol?

The canonical SMILES for 2-[6-[[4-[3-[[5-[(2R)-3-methylbutan-2-yl]-1,2-oxazol-3-yl]oxy]propyl]piperazin-1-yl]methyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol is CC(C)[C@@H](C)c1cc(OCCCN2CCN(Cc3cc4cc(-c5ccccc5O)nnc4[nH]3)CC2)no1.

What is the InChIKey of 2-[6-[[4-[3-[[5-[(2R)-3-methylbutan-2-yl]-1,2-oxazol-3-yl]oxy]propyl]piperazin-1-yl]methyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol?

The InChIKey is UNAMXJXQOGOKMT-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H36N6O3/c1-19(2)20(3)26-17-27(32-37-26)36-14-6-9-33-10-12-34(13-11-33)18-22-15-21-16-24(30-31-28(21)29-22)23-7-4-5-8-25(23)35/h4-5,7-8,15-17,19-20,35H,6,9-14,18H2,1-3H3,(H,29,31)/t20-/m1/s1.

What are the key properties of 2-[6-[[4-[3-[[5-[(2R)-3-methylbutan-2-yl]-1,2-oxazol-3-yl]oxy]propyl]piperazin-1-yl]methyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol?

2-[6-[[4-[3-[[5-[(2R)-3-methylbutan-2-yl]-1,2-oxazol-3-yl]oxy]propyl]piperazin-1-yl]methyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol has a molecular weight of 504.64 g/mol, XLogP of 4.66, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[4-[3-[[5-[(2R)-3-methylbutan-2-yl]-1,2-oxazol-3-yl]oxy]propyl]piperazin-1-yl]methyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol is sourced from PubChem (CID 174182579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).