tert-butyl (3S,5R)-3-methyl-5-[[3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate

C29H48N4O4Si — CID 177243076

About tert-butyl (3S,5R)-3-methyl-5-[[3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate

tert-butyl (3S,5R)-3-methyl-5-[[3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 177243076) has the molecular formula C29H48N4O4Si and a molecular weight of 544.81 g/mol. Its IUPAC name is tert-butyl (3S,5R)-3-methyl-5-[[3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,5R)-3-methyl-5-[[3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate
• PubChem CID: 177243076
• Molecular Formula: C29H48N4O4Si
• Molecular Weight: 544.81 g/mol
• Exact Mass: 544.34
• IUPAC Name: tert-butyl (3S,5R)-3-methyl-5-[[3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate
• SMILES: C[C@H]1C[C@@H](Nc2ccnc3c2c(C2CCOCC2)cn3COCC[Si](C)(C)C)CN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C29H48N4O4Si/c1-21-16-23(18-32(17-21)28(34)37-29(2,3)4)31-25-8-11-30-27-26(25)24(22-9-12-35-13-10-22)19-33(27)20-36-14-15-38(5,6)7/h8,11,19,21-23H,9-10,12-18,20H2,1-7H3,(H,30,31)/t21-,23+/m0/s1
• InChIKey: JLLMZRBSTLSCNB-JTHBVZDNSA-N
• XLogP: 6.30
• TPSA: 77.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.81
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
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 tert-butyl (3S,5R)-3-methyl-5-[[3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S,5R)-3-methyl-5-[[3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate (CID 177243076) is tert-butyl (3S,5R)-3-methyl-5-[[3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S,5R)-3-methyl-5-[[3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S,5R)-3-methyl-5-[[3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate is C[C@H]1C[C@@H](Nc2ccnc3c2c(C2CCOCC2)cn3COCC[Si](C)(C)C)CN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl (3S,5R)-3-methyl-5-[[3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate?

The InChIKey is JLLMZRBSTLSCNB-JTHBVZDNSA-N. The full InChI is InChI=1S/C29H48N4O4Si/c1-21-16-23(18-32(17-21)28(34)37-29(2,3)4)31-25-8-11-30-27-26(25)24(22-9-12-35-13-10-22)19-33(27)20-36-14-15-38(5,6)7/h8,11,19,21-23H,9-10,12-18,20H2,1-7H3,(H,30,31)/t21-,23+/m0/s1.

What are the key properties of tert-butyl (3S,5R)-3-methyl-5-[[3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate?

tert-butyl (3S,5R)-3-methyl-5-[[3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 544.81 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,5R)-3-methyl-5-[[3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 177243076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).