2-bromo-3-(cyclobutyloxymethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one

C23H40BrN3O4Si2 — CID 66602614

IUPAC2-bromo-3-(cyclobutyloxymethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one
SMILESC[Si](C)(C)CCOCn1ncc2c(c(COC3CCC3)c(Br)n2COCC[Si](C)(C)C)c1=O
InChIInChI=1S/C23H40BrN3O4Si2/c1-32(2,3)12-10-29-16-26-20-14-25-27(17-30-11-13-33(4,5)6)23(28)21(20)19(22(26)24)15-31-18-8-7-9-18/h14,18H,7-13,15-17H2,1-6H3
InChIKeyDQLATAFPOFCOBN-UHFFFAOYSA-N
MW558.67 g/mol
LogP5.65
Rot. Bonds13

About 2-bromo-3-(cyclobutyloxymethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one

2-bromo-3-(cyclobutyloxymethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one (PubChem CID 66602614) has the molecular formula C23H40BrN3O4Si2 and a molecular weight of 558.67 g/mol. Its IUPAC name is 2-bromo-3-(cyclobutyloxymethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one.

Molecular Properties

Compound Name2-bromo-3-(cyclobutyloxymethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one
PubChem CID66602614
Molecular FormulaC23H40BrN3O4Si2
Molecular Weight558.67 g/mol
Exact Mass557.17
IUPAC Name2-bromo-3-(cyclobutyloxymethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one
SMILESC[Si](C)(C)CCOCn1ncc2c(c(COC3CCC3)c(Br)n2COCC[Si](C)(C)C)c1=O
InChIInChI=1S/C23H40BrN3O4Si2/c1-32(2,3)12-10-29-16-26-20-14-25-27(17-30-11-13-33(4,5)6)23(28)21(20)19(22(26)24)15-31-18-8-7-9-18/h14,18H,7-13,15-17H2,1-6H3
InChIKeyDQLATAFPOFCOBN-UHFFFAOYSA-N
XLogP5.65
TPSA67.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.67
LogP ≤ 55.65
H-Bond Donors ≤ 50
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-bromo-3-(cyclobutyloxymethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one?
The IUPAC name of 2-bromo-3-(cyclobutyloxymethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one (CID 66602614) is 2-bromo-3-(cyclobutyloxymethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one.
What is the SMILES notation for 2-bromo-3-(cyclobutyloxymethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one?
The canonical SMILES for 2-bromo-3-(cyclobutyloxymethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one is C[Si](C)(C)CCOCn1ncc2c(c(COC3CCC3)c(Br)n2COCC[Si](C)(C)C)c1=O.
What is the InChIKey of 2-bromo-3-(cyclobutyloxymethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one?
The InChIKey is DQLATAFPOFCOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40BrN3O4Si2/c1-32(2,3)12-10-29-16-26-20-14-25-27(17-30-11-13-33(4,5)6)23(28)21(20)19(22(26)24)15-31-18-8-7-9-18/h14,18H,7-13,15-17H2,1-6H3.
What are the key properties of 2-bromo-3-(cyclobutyloxymethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one?
2-bromo-3-(cyclobutyloxymethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one has a molecular weight of 558.67 g/mol, XLogP of 5.65, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(cyclobutyloxymethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one is sourced from PubChem (CID 66602614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).