2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

C33H42N4O6Si — CID 59825062

About 2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (PubChem CID 59825062) has the molecular formula C33H42N4O6Si and a molecular weight of 618.81 g/mol. Its IUPAC name is 2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
• PubChem CID: 59825062
• Molecular Formula: C33H42N4O6Si
• Molecular Weight: 618.81 g/mol
• Exact Mass: 618.29
• IUPAC Name: 2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
• SMILES: COc1ccccc1-c1nn(COCC[Si](C)(C)C)c2ncc(-c3cccc(C(C(=O)O)N(C)C(=O)OC(C)(C)C)c3)cc12
• InChI: InChI=1S/C33H42N4O6Si/c1-33(2,3)43-32(40)36(4)29(31(38)39)23-13-11-12-22(18-23)24-19-26-28(25-14-9-10-15-27(25)41-5)35-37(30(26)34-20-24)21-42-16-17-44(6,7)8/h9-15,18-20,29H,16-17,21H2,1-8H3,(H,38,39)
• InChIKey: OXJQEINJCUKLIA-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 116.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.81
LogP ≤ 5	7.08
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 2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

The IUPAC name of 2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (CID 59825062) is 2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

What is the SMILES notation for 2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

The canonical SMILES for 2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is COc1ccccc1-c1nn(COCC[Si](C)(C)C)c2ncc(-c3cccc(C(C(=O)O)N(C)C(=O)OC(C)(C)C)c3)cc12.

What is the InChIKey of 2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

The InChIKey is OXJQEINJCUKLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O6Si/c1-33(2,3)43-32(40)36(4)29(31(38)39)23-13-11-12-22(18-23)24-19-26-28(25-14-9-10-15-27(25)41-5)35-37(30(26)34-20-24)21-42-16-17-44(6,7)8/h9-15,18-20,29H,16-17,21H2,1-8H3,(H,38,39).

What are the key properties of 2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid has a molecular weight of 618.81 g/mol, XLogP of 7.08, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is sourced from PubChem (CID 59825062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).