Benzyl 3-methyl-5-[[5-(1,3-oxazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate

C₃₀H₃₉N₅O₄Si — CID 155634594

About Benzyl 3-methyl-5-[[5-(1,3-oxazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate

Benzyl 3-methyl-5-[[5-(1,3-oxazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 155634594) has the molecular formula C₃₀H₃₉N₅O₄Si and a molecular weight of 561.76 g/mol. Its IUPAC name is benzyl 3-methyl-5-[[5-(1,3-oxazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: Benzyl 3-methyl-5-[[5-(1,3-oxazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate
• PubChem CID: 155634594
• Molecular Formula: C₃₀H₃₉N₅O₄Si
• Molecular Weight: 561.76 g/mol
• Exact Mass: 561.28
• IUPAC Name: benzyl 3-methyl-5-[[5-(1,3-oxazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate
• SMILES: CC1CC(Nc2c(-c3ncco3)cnc3c2ccn3COCC[Si](C)(C)C)CN(C(=O)OCc2ccccc2)C1
• InChI: InChI=1S/C30H39N5O4Si/c1-22-16-24(19-35(18-22)30(36)39-20-23-8-6-5-7-9-23)33-27-25-10-12-34(21-37-14-15-40(2,3)4)28(25)32-17-26(27)29-31-11-13-38-29/h5-13,17,22,24H,14-16,18-21H2,1-4H3,(H,32,33)
• InChIKey: HZRAJUSMGDBFTJ-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 94.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.76
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
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 Benzyl 3-methyl-5-[[5-(1,3-oxazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate?

The IUPAC name of Benzyl 3-methyl-5-[[5-(1,3-oxazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate (CID 155634594) is benzyl 3-methyl-5-[[5-(1,3-oxazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for Benzyl 3-methyl-5-[[5-(1,3-oxazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for Benzyl 3-methyl-5-[[5-(1,3-oxazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate is CC1CC(Nc2c(-c3ncco3)cnc3c2ccn3COCC[Si](C)(C)C)CN(C(=O)OCc2ccccc2)C1.

What is the InChIKey of Benzyl 3-methyl-5-[[5-(1,3-oxazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate?

The InChIKey is HZRAJUSMGDBFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O4Si/c1-22-16-24(19-35(18-22)30(36)39-20-23-8-6-5-7-9-23)33-27-25-10-12-34(21-37-14-15-40(2,3)4)28(25)32-17-26(27)29-31-11-13-38-29/h5-13,17,22,24H,14-16,18-21H2,1-4H3,(H,32,33).

What are the key properties of Benzyl 3-methyl-5-[[5-(1,3-oxazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate?

Benzyl 3-methyl-5-[[5-(1,3-oxazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 561.76 g/mol, XLogP of 6.46, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Benzyl 3-methyl-5-[[5-(1,3-oxazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 155634594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155634594 — identifiers, structure, computed properties (public domain)

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