2-[5-[(1-methylazetidin-3-yl)methoxy]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridazin-3-yl]phenol

C23H32N4O3Si — CID 174009702

IUPAC2-[5-[(1-methylazetidin-3-yl)methoxy]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridazin-3-yl]phenol
SMILESCN1CC(COc2cn(COCC[Si](C)(C)C)c3nnc(-c4ccccc4O)cc23)C1
InChIInChI=1S/C23H32N4O3Si/c1-26-12-17(13-26)15-30-22-14-27(16-29-9-10-31(2,3)4)23-19(22)11-20(24-25-23)18-7-5-6-8-21(18)28/h5-8,11,14,17,28H,9-10,12-13,15-16H2,1-4H3
InChIKeyDDTNHTVSCXKZEF-UHFFFAOYSA-N
MW440.62 g/mol
LogP4.06
Rot. Bonds9

About 2-[5-[(1-methylazetidin-3-yl)methoxy]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridazin-3-yl]phenol

2-[5-[(1-methylazetidin-3-yl)methoxy]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridazin-3-yl]phenol (PubChem CID 174009702) has the molecular formula C23H32N4O3Si and a molecular weight of 440.62 g/mol. Its IUPAC name is 2-[5-[(1-methylazetidin-3-yl)methoxy]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridazin-3-yl]phenol.

Molecular Properties

Compound Name2-[5-[(1-methylazetidin-3-yl)methoxy]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridazin-3-yl]phenol
PubChem CID174009702
Molecular FormulaC23H32N4O3Si
Molecular Weight440.62 g/mol
Exact Mass440.22
IUPAC Name2-[5-[(1-methylazetidin-3-yl)methoxy]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridazin-3-yl]phenol
SMILESCN1CC(COc2cn(COCC[Si](C)(C)C)c3nnc(-c4ccccc4O)cc23)C1
InChIInChI=1S/C23H32N4O3Si/c1-26-12-17(13-26)15-30-22-14-27(16-29-9-10-31(2,3)4)23-19(22)11-20(24-25-23)18-7-5-6-8-21(18)28/h5-8,11,14,17,28H,9-10,12-13,15-16H2,1-4H3
InChIKeyDDTNHTVSCXKZEF-UHFFFAOYSA-N
XLogP4.06
TPSA72.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.62
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1-methylazetidin-3-yl)methoxy]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridazin-3-yl]phenol?
The IUPAC name of 2-[5-[(1-methylazetidin-3-yl)methoxy]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridazin-3-yl]phenol (CID 174009702) is 2-[5-[(1-methylazetidin-3-yl)methoxy]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridazin-3-yl]phenol.
What is the SMILES notation for 2-[5-[(1-methylazetidin-3-yl)methoxy]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridazin-3-yl]phenol?
The canonical SMILES for 2-[5-[(1-methylazetidin-3-yl)methoxy]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridazin-3-yl]phenol is CN1CC(COc2cn(COCC[Si](C)(C)C)c3nnc(-c4ccccc4O)cc23)C1.
What is the InChIKey of 2-[5-[(1-methylazetidin-3-yl)methoxy]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridazin-3-yl]phenol?
The InChIKey is DDTNHTVSCXKZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3Si/c1-26-12-17(13-26)15-30-22-14-27(16-29-9-10-31(2,3)4)23-19(22)11-20(24-25-23)18-7-5-6-8-21(18)28/h5-8,11,14,17,28H,9-10,12-13,15-16H2,1-4H3.
What are the key properties of 2-[5-[(1-methylazetidin-3-yl)methoxy]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridazin-3-yl]phenol?
2-[5-[(1-methylazetidin-3-yl)methoxy]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridazin-3-yl]phenol has a molecular weight of 440.62 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(1-methylazetidin-3-yl)methoxy]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridazin-3-yl]phenol is sourced from PubChem (CID 174009702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).