2-amino-1-[4-[2-[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenoxy]ethyl]piperazin-1-yl]ethanone

C₃₀H₃₈N₈O₃ — CID 164578455

About 2-amino-1-[4-[2-[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenoxy]ethyl]piperazin-1-yl]ethanone

2-amino-1-[4-[2-[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenoxy]ethyl]piperazin-1-yl]ethanone (PubChem CID 164578455) has the molecular formula C₃₀H₃₈N₈O₃ and a molecular weight of 558.69 g/mol. Its IUPAC name is 2-amino-1-[4-[2-[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenoxy]ethyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-amino-1-[4-[2-[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenoxy]ethyl]piperazin-1-yl]ethanone
• PubChem CID: 164578455
• Molecular Formula: C₃₀H₃₈N₈O₃
• Molecular Weight: 558.69 g/mol
• Exact Mass: 558.31
• IUPAC Name: 2-amino-1-[4-[2-[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenoxy]ethyl]piperazin-1-yl]ethanone
• SMILES: NCC(=O)N1CCN(CCOc2cccc(N3C4CCC3CN(c3cc(-c5ccccc5O)nnc3N)C4)c2)CC1
• InChI: InChI=1S/C30H38N8O3/c31-18-29(40)36-12-10-35(11-13-36)14-15-41-24-5-3-4-21(16-24)38-22-8-9-23(38)20-37(19-22)27-17-26(33-34-30(27)32)25-6-1-2-7-28(25)39/h1-7,16-17,22-23,39H,8-15,18-20,31H2,(H2,32,34)
• InChIKey: CXCQRCQWJBRZOG-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 137.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.69
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-[2-[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenoxy]ethyl]piperazin-1-yl]ethanone?

The IUPAC name of 2-amino-1-[4-[2-[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenoxy]ethyl]piperazin-1-yl]ethanone (CID 164578455) is 2-amino-1-[4-[2-[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenoxy]ethyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-amino-1-[4-[2-[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenoxy]ethyl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-amino-1-[4-[2-[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenoxy]ethyl]piperazin-1-yl]ethanone is NCC(=O)N1CCN(CCOc2cccc(N3C4CCC3CN(c3cc(-c5ccccc5O)nnc3N)C4)c2)CC1.

What is the InChIKey of 2-amino-1-[4-[2-[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenoxy]ethyl]piperazin-1-yl]ethanone?

The InChIKey is CXCQRCQWJBRZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N8O3/c31-18-29(40)36-12-10-35(11-13-36)14-15-41-24-5-3-4-21(16-24)38-22-8-9-23(38)20-37(19-22)27-17-26(33-34-30(27)32)25-6-1-2-7-28(25)39/h1-7,16-17,22-23,39H,8-15,18-20,31H2,(H2,32,34).

What are the key properties of 2-amino-1-[4-[2-[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenoxy]ethyl]piperazin-1-yl]ethanone?

2-amino-1-[4-[2-[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenoxy]ethyl]piperazin-1-yl]ethanone has a molecular weight of 558.69 g/mol, XLogP of 1.77, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-[4-[2-[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenoxy]ethyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 164578455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 164578455 — identifiers, structure, computed properties (public domain)

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