4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile

C27H37N5OSi — CID 58078665

About 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile

4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 58078665) has the molecular formula C27H37N5OSi and a molecular weight of 475.71 g/mol. Its IUPAC name is 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile
• PubChem CID: 58078665
• Molecular Formula: C27H37N5OSi
• Molecular Weight: 475.71 g/mol
• Exact Mass: 475.28
• IUPAC Name: 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile
• SMILES: C[C@@H]1CCN(Cc2ccccc2)C[C@@H]1Nc1c(C#N)cnc2c1ccn2COCC[Si](C)(C)C
• InChI: InChI=1S/C27H37N5OSi/c1-21-10-12-31(18-22-8-6-5-7-9-22)19-25(21)30-26-23(16-28)17-29-27-24(26)11-13-32(27)20-33-14-15-34(2,3)4/h5-9,11,13,17,21,25H,10,12,14-15,18-20H2,1-4H3,(H,29,30)/t21-,25+/m1/s1
• InChIKey: ZKWQNFHQRMWIQF-BWKNWUBXSA-N
• XLogP: 5.54
• TPSA: 66.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.71
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile?

The IUPAC name of 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 58078665) is 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile.

What is the SMILES notation for 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile?

The canonical SMILES for 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile is C[C@@H]1CCN(Cc2ccccc2)C[C@@H]1Nc1c(C#N)cnc2c1ccn2COCC[Si](C)(C)C.

What is the InChIKey of 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile?

The InChIKey is ZKWQNFHQRMWIQF-BWKNWUBXSA-N. The full InChI is InChI=1S/C27H37N5OSi/c1-21-10-12-31(18-22-8-6-5-7-9-22)19-25(21)30-26-23(16-28)17-29-27-24(26)11-13-32(27)20-33-14-15-34(2,3)4/h5-9,11,13,17,21,25H,10,12,14-15,18-20H2,1-4H3,(H,29,30)/t21-,25+/m1/s1.

What are the key properties of 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile?

4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 475.71 g/mol, XLogP of 5.54, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 58078665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).