tert-butyl N-[5-formyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]carbamate;tert-butyl N-[5-[(3S)-3-phenylbutyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]carbamate;(1R)-1-phenylethanamine

C53H79N9O7Si2 — CID 158841117

About tert-butyl N-[5-formyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]carbamate;tert-butyl N-[5-[(3S)-3-phenylbutyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]carbamate;(1R)-1-phenylethanamine

tert-butyl N-[5-formyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]carbamate;tert-butyl N-[5-[(3S)-3-phenylbutyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]carbamate;(1R)-1-phenylethanamine (PubChem CID 158841117) has the molecular formula C53H79N9O7Si2 and a molecular weight of 1010.44 g/mol. Its IUPAC name is tert-butyl N-[5-formyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]carbamate;tert-butyl N-[5-[(3S)-3-phenylbutyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]carbamate;(1R)-1-phenylethanamine.

Molecular Properties

• Compound Name: tert-butyl N-[5-formyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]carbamate;tert-butyl N-[5-[(3S)-3-phenylbutyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]carbamate;(1R)-1-phenylethanamine
• PubChem CID: 158841117
• Molecular Formula: C53H79N9O7Si2
• Molecular Weight: 1010.44 g/mol
• Exact Mass: 1009.56
• IUPAC Name: tert-butyl N-[5-formyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]carbamate;tert-butyl N-[5-[(3S)-3-phenylbutyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]carbamate;(1R)-1-phenylethanamine
• SMILES: CC(C)(C)OC(=O)Nc1cc2c(cnn2COCC[Si](C)(C)C)nc1C=O.C[C@@H](CCc1nc2cnn(COCC[Si](C)(C)C)c2cc1NC(=O)OC(C)(C)C)c1ccccc1.C[C@@H](N)c1ccccc1
• InChI: InChI=1S/C27H40N4O3Si.C18H28N4O4Si.C8H11N/c1-20(21-11-9-8-10-12-21)13-14-22-23(30-26(32)34-27(2,3)4)17-25-24(29-22)18-28-31(25)19-33-15-16-35(5,6)7;1-18(2,3)26-17(24)21-13-9-16-14(20-15(13)11-23)10-19-22(16)12-25-7-8-27(4,5)6;1-7(9)8-5-3-2-4-6-8/h8-12,17-18,20H,13-16,19H2,1-7H3,(H,30,32);9-11H,7-8,12H2,1-6H3,(H,21,24);2-7H,9H2,1H3/t20-;;7-/m0.1/s1
• InChIKey: IYGIPEBIIZQMTD-JPEZNOLNSA-N
• XLogP: 12.44
• TPSA: 199.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1010.44
LogP ≤ 5	12.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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 tert-butyl N-[5-formyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]carbamate;tert-butyl N-[5-[(3S)-3-phenylbutyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]carbamate;(1R)-1-phenylethanamine?

The IUPAC name of tert-butyl N-[5-formyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]carbamate;tert-butyl N-[5-[(3S)-3-phenylbutyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]carbamate;(1R)-1-phenylethanamine (CID 158841117) is tert-butyl N-[5-formyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]carbamate;tert-butyl N-[5-[(3S)-3-phenylbutyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]carbamate;(1R)-1-phenylethanamine.

What is the SMILES notation for tert-butyl N-[5-formyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]carbamate;tert-butyl N-[5-[(3S)-3-phenylbutyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]carbamate;(1R)-1-phenylethanamine?

The canonical SMILES for tert-butyl N-[5-formyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]carbamate;tert-butyl N-[5-[(3S)-3-phenylbutyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]carbamate;(1R)-1-phenylethanamine is CC(C)(C)OC(=O)Nc1cc2c(cnn2COCC[Si](C)(C)C)nc1C=O.C[C@@H](CCc1nc2cnn(COCC[Si](C)(C)C)c2cc1NC(=O)OC(C)(C)C)c1ccccc1.C[C@@H](N)c1ccccc1.

What is the InChIKey of tert-butyl N-[5-formyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]carbamate;tert-butyl N-[5-[(3S)-3-phenylbutyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]carbamate;(1R)-1-phenylethanamine?

The InChIKey is IYGIPEBIIZQMTD-JPEZNOLNSA-N. The full InChI is InChI=1S/C27H40N4O3Si.C18H28N4O4Si.C8H11N/c1-20(21-11-9-8-10-12-21)13-14-22-23(30-26(32)34-27(2,3)4)17-25-24(29-22)18-28-31(25)19-33-15-16-35(5,6)7;1-18(2,3)26-17(24)21-13-9-16-14(20-15(13)11-23)10-19-22(16)12-25-7-8-27(4,5)6;1-7(9)8-5-3-2-4-6-8/h8-12,17-18,20H,13-16,19H2,1-7H3,(H,30,32);9-11H,7-8,12H2,1-6H3,(H,21,24);2-7H,9H2,1H3/t20-;;7-/m0.1/s1.

What are the key properties of tert-butyl N-[5-formyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]carbamate;tert-butyl N-[5-[(3S)-3-phenylbutyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]carbamate;(1R)-1-phenylethanamine?

tert-butyl N-[5-formyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]carbamate;tert-butyl N-[5-[(3S)-3-phenylbutyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]carbamate;(1R)-1-phenylethanamine has a molecular weight of 1010.44 g/mol, XLogP of 12.44, 18 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-formyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]carbamate;tert-butyl N-[5-[(3S)-3-phenylbutyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]carbamate;(1R)-1-phenylethanamine is sourced from PubChem (CID 158841117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).