tert-butyl 7-[3-pyridazin-4-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate

C29H42N6O3Si — CID 165156629

About tert-butyl 7-[3-pyridazin-4-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate

tert-butyl 7-[3-pyridazin-4-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate (PubChem CID 165156629) has the molecular formula C29H42N6O3Si and a molecular weight of 550.78 g/mol. Its IUPAC name is tert-butyl 7-[3-pyridazin-4-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[3-pyridazin-4-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
• PubChem CID: 165156629
• Molecular Formula: C29H42N6O3Si
• Molecular Weight: 550.78 g/mol
• Exact Mass: 550.31
• IUPAC Name: tert-butyl 7-[3-pyridazin-4-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC2(CCN(c3ccnc4c3c(-c3ccnnc3)cn4COCC[Si](C)(C)C)C2)C1
• InChI: InChI=1S/C29H42N6O3Si/c1-28(2,3)38-27(36)34-14-10-29(20-34)9-13-33(19-29)24-8-11-30-26-25(24)23(22-7-12-31-32-17-22)18-35(26)21-37-15-16-39(4,5)6/h7-8,11-12,17-18H,9-10,13-16,19-21H2,1-6H3
• InChIKey: WZDSECKBICCEIC-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 85.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.78
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[3-pyridazin-4-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?

The IUPAC name of tert-butyl 7-[3-pyridazin-4-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate (CID 165156629) is tert-butyl 7-[3-pyridazin-4-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate.

What is the SMILES notation for tert-butyl 7-[3-pyridazin-4-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?

The canonical SMILES for tert-butyl 7-[3-pyridazin-4-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCN(c3ccnc4c3c(-c3ccnnc3)cn4COCC[Si](C)(C)C)C2)C1.

What is the InChIKey of tert-butyl 7-[3-pyridazin-4-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?

The InChIKey is WZDSECKBICCEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N6O3Si/c1-28(2,3)38-27(36)34-14-10-29(20-34)9-13-33(19-29)24-8-11-30-26-25(24)23(22-7-12-31-32-17-22)18-35(26)21-37-15-16-39(4,5)6/h7-8,11-12,17-18H,9-10,13-16,19-21H2,1-6H3.

What are the key properties of tert-butyl 7-[3-pyridazin-4-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?

tert-butyl 7-[3-pyridazin-4-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate has a molecular weight of 550.78 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[3-pyridazin-4-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate is sourced from PubChem (CID 165156629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).