2-[1-[8-[2-[[5-[(2S)-4-hydroxy-3-methylbutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(methylamino)pyrazolo[4,3-c]pyridazin-6-yl]phenol

C29H37N7O4 — CID 174050384

About 2-[1-[8-[2-[[5-[(2S)-4-hydroxy-3-methylbutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(methylamino)pyrazolo[4,3-c]pyridazin-6-yl]phenol

2-[1-[8-[2-[[5-[(2S)-4-hydroxy-3-methylbutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(methylamino)pyrazolo[4,3-c]pyridazin-6-yl]phenol (PubChem CID 174050384) has the molecular formula C29H37N7O4 and a molecular weight of 547.66 g/mol. Its IUPAC name is 2-[1-[8-[2-[[5-[(2S)-4-hydroxy-3-methylbutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(methylamino)pyrazolo[4,3-c]pyridazin-6-yl]phenol.

Molecular Properties

• Compound Name: 2-[1-[8-[2-[[5-[(2S)-4-hydroxy-3-methylbutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(methylamino)pyrazolo[4,3-c]pyridazin-6-yl]phenol
• PubChem CID: 174050384
• Molecular Formula: C29H37N7O4
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.29
• IUPAC Name: 2-[1-[8-[2-[[5-[(2S)-4-hydroxy-3-methylbutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(methylamino)pyrazolo[4,3-c]pyridazin-6-yl]phenol
• SMILES: CNc1nn(C2CC3CCC(C2)N3CCOc2cc([C@@H](C)C(C)CO)on2)c2cc(-c3ccccc3O)nnc12
• InChI: InChI=1S/C29H37N7O4/c1-17(16-37)18(2)26-15-27(34-40-26)39-11-10-35-19-8-9-20(35)13-21(12-19)36-24-14-23(22-6-4-5-7-25(22)38)31-32-28(24)29(30-3)33-36/h4-7,14-15,17-21,37-38H,8-13,16H2,1-3H3,(H,30,33)/t17?,18-,19?,20?,21?/m0/s1
• InChIKey: KRFTTWPIISZVCD-ANSLWWGBSA-N
• XLogP: 4.21
• TPSA: 134.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[1-[8-[2-[[5-[(2S)-4-hydroxy-3-methylbutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(methylamino)pyrazolo[4,3-c]pyridazin-6-yl]phenol?

The IUPAC name of 2-[1-[8-[2-[[5-[(2S)-4-hydroxy-3-methylbutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(methylamino)pyrazolo[4,3-c]pyridazin-6-yl]phenol (CID 174050384) is 2-[1-[8-[2-[[5-[(2S)-4-hydroxy-3-methylbutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(methylamino)pyrazolo[4,3-c]pyridazin-6-yl]phenol.

What is the SMILES notation for 2-[1-[8-[2-[[5-[(2S)-4-hydroxy-3-methylbutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(methylamino)pyrazolo[4,3-c]pyridazin-6-yl]phenol?

The canonical SMILES for 2-[1-[8-[2-[[5-[(2S)-4-hydroxy-3-methylbutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(methylamino)pyrazolo[4,3-c]pyridazin-6-yl]phenol is CNc1nn(C2CC3CCC(C2)N3CCOc2cc([C@@H](C)C(C)CO)on2)c2cc(-c3ccccc3O)nnc12.

What is the InChIKey of 2-[1-[8-[2-[[5-[(2S)-4-hydroxy-3-methylbutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(methylamino)pyrazolo[4,3-c]pyridazin-6-yl]phenol?

The InChIKey is KRFTTWPIISZVCD-ANSLWWGBSA-N. The full InChI is InChI=1S/C29H37N7O4/c1-17(16-37)18(2)26-15-27(34-40-26)39-11-10-35-19-8-9-20(35)13-21(12-19)36-24-14-23(22-6-4-5-7-25(22)38)31-32-28(24)29(30-3)33-36/h4-7,14-15,17-21,37-38H,8-13,16H2,1-3H3,(H,30,33)/t17?,18-,19?,20?,21?/m0/s1.

What are the key properties of 2-[1-[8-[2-[[5-[(2S)-4-hydroxy-3-methylbutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(methylamino)pyrazolo[4,3-c]pyridazin-6-yl]phenol?

2-[1-[8-[2-[[5-[(2S)-4-hydroxy-3-methylbutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(methylamino)pyrazolo[4,3-c]pyridazin-6-yl]phenol has a molecular weight of 547.66 g/mol, XLogP of 4.21, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[8-[2-[[5-[(2S)-4-hydroxy-3-methylbutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(methylamino)pyrazolo[4,3-c]pyridazin-6-yl]phenol is sourced from PubChem (CID 174050384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).