2-[6-[1-hydroxy-1-(1-methylpiperidin-3-yl)ethyl]-4,5-dimethylpyridazin-3-yl]-5-methylphenol

C21H29N3O2 — CID 170226367

IUPAC2-[6-[1-hydroxy-1-(1-methylpiperidin-3-yl)ethyl]-4,5-dimethylpyridazin-3-yl]-5-methylphenol
SMILESCc1ccc(-c2nnc(C(C)(O)C3CCCN(C)C3)c(C)c2C)c(O)c1
InChIInChI=1S/C21H29N3O2/c1-13-8-9-17(18(25)11-13)19-14(2)15(3)20(23-22-19)21(4,26)16-7-6-10-24(5)12-16/h8-9,11,16,25-26H,6-7,10,12H2,1-5H3
InChIKeyDTZATHVERHLTHF-UHFFFAOYSA-N
MW355.48 g/mol
LogP3.32
Rot. Bonds3

About 2-[6-[1-hydroxy-1-(1-methylpiperidin-3-yl)ethyl]-4,5-dimethylpyridazin-3-yl]-5-methylphenol

2-[6-[1-hydroxy-1-(1-methylpiperidin-3-yl)ethyl]-4,5-dimethylpyridazin-3-yl]-5-methylphenol (PubChem CID 170226367) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 2-[6-[1-hydroxy-1-(1-methylpiperidin-3-yl)ethyl]-4,5-dimethylpyridazin-3-yl]-5-methylphenol.

Molecular Properties

Compound Name2-[6-[1-hydroxy-1-(1-methylpiperidin-3-yl)ethyl]-4,5-dimethylpyridazin-3-yl]-5-methylphenol
PubChem CID170226367
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name2-[6-[1-hydroxy-1-(1-methylpiperidin-3-yl)ethyl]-4,5-dimethylpyridazin-3-yl]-5-methylphenol
SMILESCc1ccc(-c2nnc(C(C)(O)C3CCCN(C)C3)c(C)c2C)c(O)c1
InChIInChI=1S/C21H29N3O2/c1-13-8-9-17(18(25)11-13)19-14(2)15(3)20(23-22-19)21(4,26)16-7-6-10-24(5)12-16/h8-9,11,16,25-26H,6-7,10,12H2,1-5H3
InChIKeyDTZATHVERHLTHF-UHFFFAOYSA-N
XLogP3.32
TPSA69.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[1-hydroxy-1-(1-methylpiperidin-3-yl)ethyl]-4,5-dimethylpyridazin-3-yl]-5-methylphenol?
The IUPAC name of 2-[6-[1-hydroxy-1-(1-methylpiperidin-3-yl)ethyl]-4,5-dimethylpyridazin-3-yl]-5-methylphenol (CID 170226367) is 2-[6-[1-hydroxy-1-(1-methylpiperidin-3-yl)ethyl]-4,5-dimethylpyridazin-3-yl]-5-methylphenol.
What is the SMILES notation for 2-[6-[1-hydroxy-1-(1-methylpiperidin-3-yl)ethyl]-4,5-dimethylpyridazin-3-yl]-5-methylphenol?
The canonical SMILES for 2-[6-[1-hydroxy-1-(1-methylpiperidin-3-yl)ethyl]-4,5-dimethylpyridazin-3-yl]-5-methylphenol is Cc1ccc(-c2nnc(C(C)(O)C3CCCN(C)C3)c(C)c2C)c(O)c1.
What is the InChIKey of 2-[6-[1-hydroxy-1-(1-methylpiperidin-3-yl)ethyl]-4,5-dimethylpyridazin-3-yl]-5-methylphenol?
The InChIKey is DTZATHVERHLTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-13-8-9-17(18(25)11-13)19-14(2)15(3)20(23-22-19)21(4,26)16-7-6-10-24(5)12-16/h8-9,11,16,25-26H,6-7,10,12H2,1-5H3.
What are the key properties of 2-[6-[1-hydroxy-1-(1-methylpiperidin-3-yl)ethyl]-4,5-dimethylpyridazin-3-yl]-5-methylphenol?
2-[6-[1-hydroxy-1-(1-methylpiperidin-3-yl)ethyl]-4,5-dimethylpyridazin-3-yl]-5-methylphenol has a molecular weight of 355.48 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[1-hydroxy-1-(1-methylpiperidin-3-yl)ethyl]-4,5-dimethylpyridazin-3-yl]-5-methylphenol is sourced from PubChem (CID 170226367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).