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

C32H40N4O6Si — CID 59825000

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

2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (PubChem CID 59825000) has the molecular formula C32H40N4O6Si and a molecular weight of 604.78 g/mol. Its IUPAC name is 2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
• PubChem CID: 59825000
• Molecular Formula: C32H40N4O6Si
• Molecular Weight: 604.78 g/mol
• Exact Mass: 604.27
• IUPAC Name: 2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
• SMILES: COc1ccccc1-c1nn(COCC[Si](C)(C)C)c2ncc(-c3cccc(C(NC(=O)OC(C)(C)C)C(=O)O)c3)cc12
• InChI: InChI=1S/C32H40N4O6Si/c1-32(2,3)42-31(39)34-27(30(37)38)22-12-10-11-21(17-22)23-18-25-28(24-13-8-9-14-26(24)40-4)35-36(29(25)33-19-23)20-41-15-16-43(5,6)7/h8-14,17-19,27H,15-16,20H2,1-7H3,(H,34,39)(H,37,38)
• InChIKey: VWJXANLJXQPEEO-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 124.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.78
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
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-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?

The IUPAC name of 2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (CID 59825000) is 2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]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-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?

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

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

The InChIKey is VWJXANLJXQPEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O6Si/c1-32(2,3)42-31(39)34-27(30(37)38)22-12-10-11-21(17-22)23-18-25-28(24-13-8-9-14-26(24)40-4)35-36(29(25)33-19-23)20-41-15-16-43(5,6)7/h8-14,17-19,27H,15-16,20H2,1-7H3,(H,34,39)(H,37,38).

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

2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid has a molecular weight of 604.78 g/mol, XLogP of 6.74, 11 rotatable bonds, 2 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-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is sourced from PubChem (CID 59825000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).