4-[[(1R,3S)-5-[tert-butyl(dimethyl)silyl]oxy-2-adamantyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde

C30H49N3O3Si2 — CID 58078496

About 4-[[(1R,3S)-5-[tert-butyl(dimethyl)silyl]oxy-2-adamantyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde

4-[[(1R,3S)-5-[tert-butyl(dimethyl)silyl]oxy-2-adamantyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde (PubChem CID 58078496) has the molecular formula C30H49N3O3Si2 and a molecular weight of 555.91 g/mol. Its IUPAC name is 4-[[(1R,3S)-5-[tert-butyl(dimethyl)silyl]oxy-2-adamantyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde.

Molecular Properties

• Compound Name: 4-[[(1R,3S)-5-[tert-butyl(dimethyl)silyl]oxy-2-adamantyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde
• PubChem CID: 58078496
• Molecular Formula: C30H49N3O3Si2
• Molecular Weight: 555.91 g/mol
• Exact Mass: 555.33
• IUPAC Name: 4-[[(1R,3S)-5-[tert-butyl(dimethyl)silyl]oxy-2-adamantyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde
• SMILES: CC(C)(C)[Si](C)(C)OC12CC3C[C@H](C1)C(Nc1c(C=O)cnc4c1ccn4COCC[Si](C)(C)C)[C@@H](C3)C2
• InChI: InChI=1S/C30H49N3O3Si2/c1-29(2,3)38(7,8)36-30-15-21-13-22(16-30)26(23(14-21)17-30)32-27-24(19-34)18-31-28-25(27)9-10-33(28)20-35-11-12-37(4,5)6/h9-10,18-19,21-23,26H,11-17,20H2,1-8H3,(H,31,32)/t21?,22-,23+,26?,30?
• InChIKey: OPXMHJUWGYDWGP-XTAVCKNTSA-N
• XLogP: 7.54
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.91
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[[(1R,3S)-5-[tert-butyl(dimethyl)silyl]oxy-2-adamantyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde?

The IUPAC name of 4-[[(1R,3S)-5-[tert-butyl(dimethyl)silyl]oxy-2-adamantyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde (CID 58078496) is 4-[[(1R,3S)-5-[tert-butyl(dimethyl)silyl]oxy-2-adamantyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde.

What is the SMILES notation for 4-[[(1R,3S)-5-[tert-butyl(dimethyl)silyl]oxy-2-adamantyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde?

The canonical SMILES for 4-[[(1R,3S)-5-[tert-butyl(dimethyl)silyl]oxy-2-adamantyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde is CC(C)(C)[Si](C)(C)OC12CC3C[C@H](C1)C(Nc1c(C=O)cnc4c1ccn4COCC[Si](C)(C)C)[C@@H](C3)C2.

What is the InChIKey of 4-[[(1R,3S)-5-[tert-butyl(dimethyl)silyl]oxy-2-adamantyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde?

The InChIKey is OPXMHJUWGYDWGP-XTAVCKNTSA-N. The full InChI is InChI=1S/C30H49N3O3Si2/c1-29(2,3)38(7,8)36-30-15-21-13-22(16-30)26(23(14-21)17-30)32-27-24(19-34)18-31-28-25(27)9-10-33(28)20-35-11-12-37(4,5)6/h9-10,18-19,21-23,26H,11-17,20H2,1-8H3,(H,31,32)/t21?,22-,23+,26?,30?.

What are the key properties of 4-[[(1R,3S)-5-[tert-butyl(dimethyl)silyl]oxy-2-adamantyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde?

4-[[(1R,3S)-5-[tert-butyl(dimethyl)silyl]oxy-2-adamantyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde has a molecular weight of 555.91 g/mol, XLogP of 7.54, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R,3S)-5-[tert-butyl(dimethyl)silyl]oxy-2-adamantyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde is sourced from PubChem (CID 58078496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).