2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(5-methoxy-3-pyridinyl)phenol

C₂₆H₃₁N₅O₂ — CID 154598896

About 2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(5-methoxy-3-pyridinyl)phenol

2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(5-methoxy-3-pyridinyl)phenol (PubChem CID 154598896) has the molecular formula C₂₆H₃₁N₅O₂ and a molecular weight of 445.57 g/mol. Its IUPAC name is 2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(5-methoxy-3-pyridinyl)phenol.

Molecular Properties

• Compound Name: 2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(5-methoxy-3-pyridinyl)phenol
• PubChem CID: 154598896
• Molecular Formula: C₂₆H₃₁N₅O₂
• Molecular Weight: 445.57 g/mol
• Exact Mass: 445.25
• IUPAC Name: 2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(5-methoxy-3-pyridinyl)phenol
• SMILES: COc1cncc(-c2ccc(-c3ccc(N(C)C4C[C@]5(C)CC[C@](C)(C4)N5)nn3)c(O)c2)c1
• InChI: InChI=1S/C26H31N5O2/c1-25-9-10-26(2,30-25)14-19(13-25)31(3)24-8-7-22(28-29-24)21-6-5-17(12-23(21)32)18-11-20(33-4)16-27-15-18/h5-8,11-12,15-16,19,30,32H,9-10,13-14H2,1-4H3/t19?,25-,26+
• InChIKey: BVQXQTFDRLBNJZ-ZOYAKFGNSA-N
• XLogP: 4.42
• TPSA: 83.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.57
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(5-methoxy-3-pyridinyl)phenol?

The IUPAC name of 2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(5-methoxy-3-pyridinyl)phenol (CID 154598896) is 2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(5-methoxy-3-pyridinyl)phenol.

What is the SMILES notation for 2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(5-methoxy-3-pyridinyl)phenol?

The canonical SMILES for 2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(5-methoxy-3-pyridinyl)phenol is COc1cncc(-c2ccc(-c3ccc(N(C)C4C[C@]5(C)CC[C@](C)(C4)N5)nn3)c(O)c2)c1.

What is the InChIKey of 2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(5-methoxy-3-pyridinyl)phenol?

The InChIKey is BVQXQTFDRLBNJZ-ZOYAKFGNSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-25-9-10-26(2,30-25)14-19(13-25)31(3)24-8-7-22(28-29-24)21-6-5-17(12-23(21)32)18-11-20(33-4)16-27-15-18/h5-8,11-12,15-16,19,30,32H,9-10,13-14H2,1-4H3/t19?,25-,26+.

What are the key properties of 2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(5-methoxy-3-pyridinyl)phenol?

2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(5-methoxy-3-pyridinyl)phenol has a molecular weight of 445.57 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(5-methoxy-3-pyridinyl)phenol is sourced from PubChem (CID 154598896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154598896 — identifiers, structure, computed properties (public domain)

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