tert-butyl 9-[3-pyridazin-4-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-2,9-diazaspiro[4.5]decane-2-carboxylate

C30H44N6O3Si — CID 165156421

About tert-butyl 9-[3-pyridazin-4-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-2,9-diazaspiro[4.5]decane-2-carboxylate

tert-butyl 9-[3-pyridazin-4-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-2,9-diazaspiro[4.5]decane-2-carboxylate (PubChem CID 165156421) has the molecular formula C30H44N6O3Si and a molecular weight of 564.81 g/mol. Its IUPAC name is tert-butyl 9-[3-pyridazin-4-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-2,9-diazaspiro[4.5]decane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 9-[3-pyridazin-4-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-2,9-diazaspiro[4.5]decane-2-carboxylate
• PubChem CID: 165156421
• Molecular Formula: C30H44N6O3Si
• Molecular Weight: 564.81 g/mol
• Exact Mass: 564.32
• IUPAC Name: tert-butyl 9-[3-pyridazin-4-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-2,9-diazaspiro[4.5]decane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC2(CCCN(c3ccnc4c3c(-c3ccnnc3)cn4COCC[Si](C)(C)C)C2)C1
• InChI: InChI=1S/C30H44N6O3Si/c1-29(2,3)39-28(37)35-15-11-30(21-35)10-7-14-34(20-30)25-9-12-31-27-26(25)24(23-8-13-32-33-18-23)19-36(27)22-38-16-17-40(4,5)6/h8-9,12-13,18-19H,7,10-11,14-17,20-22H2,1-6H3
• InChIKey: WGVITURRJVIVNX-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 85.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.81
LogP ≤ 5	6.03
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 9-[3-pyridazin-4-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-2,9-diazaspiro[4.5]decane-2-carboxylate?

The IUPAC name of tert-butyl 9-[3-pyridazin-4-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-2,9-diazaspiro[4.5]decane-2-carboxylate (CID 165156421) is tert-butyl 9-[3-pyridazin-4-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-2,9-diazaspiro[4.5]decane-2-carboxylate.

What is the SMILES notation for tert-butyl 9-[3-pyridazin-4-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-2,9-diazaspiro[4.5]decane-2-carboxylate?

The canonical SMILES for tert-butyl 9-[3-pyridazin-4-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-2,9-diazaspiro[4.5]decane-2-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCCN(c3ccnc4c3c(-c3ccnnc3)cn4COCC[Si](C)(C)C)C2)C1.

What is the InChIKey of tert-butyl 9-[3-pyridazin-4-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-2,9-diazaspiro[4.5]decane-2-carboxylate?

The InChIKey is WGVITURRJVIVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N6O3Si/c1-29(2,3)39-28(37)35-15-11-30(21-35)10-7-14-34(20-30)25-9-12-31-27-26(25)24(23-8-13-32-33-18-23)19-36(27)22-38-16-17-40(4,5)6/h8-9,12-13,18-19H,7,10-11,14-17,20-22H2,1-6H3.

What are the key properties of tert-butyl 9-[3-pyridazin-4-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-2,9-diazaspiro[4.5]decane-2-carboxylate?

tert-butyl 9-[3-pyridazin-4-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-2,9-diazaspiro[4.5]decane-2-carboxylate has a molecular weight of 564.81 g/mol, XLogP of 6.03, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 9-[3-pyridazin-4-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-2,9-diazaspiro[4.5]decane-2-carboxylate is sourced from PubChem (CID 165156421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).