N-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-5-azaspiro[2.3]hexane-2-carboxamide

C27H36N4O4Si — CID 163251486

About N-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-5-azaspiro[2.3]hexane-2-carboxamide

N-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-5-azaspiro[2.3]hexane-2-carboxamide (PubChem CID 163251486) has the molecular formula C27H36N4O4Si and a molecular weight of 508.70 g/mol. Its IUPAC name is N-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-5-azaspiro[2.3]hexane-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-5-azaspiro[2.3]hexane-2-carboxamide
• PubChem CID: 163251486
• Molecular Formula: C27H36N4O4Si
• Molecular Weight: 508.70 g/mol
• Exact Mass: 508.25
• IUPAC Name: N-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-5-azaspiro[2.3]hexane-2-carboxamide
• SMILES: COc1cccc(OC)c1-c1cn(COCC[Si](C)(C)C)c2nc(NC(=O)C3CC34CNC4)ccc12
• InChI: InChI=1S/C27H36N4O4Si/c1-33-21-7-6-8-22(34-2)24(21)19-14-31(17-35-11-12-36(3,4)5)25-18(19)9-10-23(29-25)30-26(32)20-13-27(20)15-28-16-27/h6-10,14,20,28H,11-13,15-17H2,1-5H3,(H,29,30,32)
• InChIKey: MFCLVNYIGKNJRW-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.70
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 N-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-5-azaspiro[2.3]hexane-2-carboxamide?

The IUPAC name of N-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-5-azaspiro[2.3]hexane-2-carboxamide (CID 163251486) is N-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-5-azaspiro[2.3]hexane-2-carboxamide.

What is the SMILES notation for N-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-5-azaspiro[2.3]hexane-2-carboxamide?

The canonical SMILES for N-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-5-azaspiro[2.3]hexane-2-carboxamide is COc1cccc(OC)c1-c1cn(COCC[Si](C)(C)C)c2nc(NC(=O)C3CC34CNC4)ccc12.

What is the InChIKey of N-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-5-azaspiro[2.3]hexane-2-carboxamide?

The InChIKey is MFCLVNYIGKNJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4Si/c1-33-21-7-6-8-22(34-2)24(21)19-14-31(17-35-11-12-36(3,4)5)25-18(19)9-10-23(29-25)30-26(32)20-13-27(20)15-28-16-27/h6-10,14,20,28H,11-13,15-17H2,1-5H3,(H,29,30,32).

What are the key properties of N-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-5-azaspiro[2.3]hexane-2-carboxamide?

N-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-5-azaspiro[2.3]hexane-2-carboxamide has a molecular weight of 508.70 g/mol, XLogP of 4.58, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-5-azaspiro[2.3]hexane-2-carboxamide is sourced from PubChem (CID 163251486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).