3-[[4-[(1-benzyl-2-oxo-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid

C31H30N6O5 — CID 118623629

About 3-[[4-[(1-benzyl-2-oxo-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid

3-[[4-[(1-benzyl-2-oxo-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid (PubChem CID 118623629) has the molecular formula C31H30N6O5 and a molecular weight of 566.62 g/mol. Its IUPAC name is 3-[[4-[(1-benzyl-2-oxo-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[4-[(1-benzyl-2-oxo-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid
• PubChem CID: 118623629
• Molecular Formula: C31H30N6O5
• Molecular Weight: 566.62 g/mol
• Exact Mass: 566.23
• IUPAC Name: 3-[[4-[(1-benzyl-2-oxo-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid
• SMILES: COc1ccc(Cn2nc(NC3CCN(C(=O)O)C3)c3c(Oc4ccn(Cc5ccccc5)c(=O)c4)ccnc32)cc1
• InChI: InChI=1S/C31H30N6O5/c1-41-24-9-7-22(8-10-24)19-37-30-28(29(34-37)33-23-12-15-36(20-23)31(39)40)26(11-14-32-30)42-25-13-16-35(27(38)17-25)18-21-5-3-2-4-6-21/h2-11,13-14,16-17,23H,12,15,18-20H2,1H3,(H,33,34)(H,39,40)
• InChIKey: ZVCCODZSVOULTB-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 123.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.62
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1-benzyl-2-oxo-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid?

The IUPAC name of 3-[[4-[(1-benzyl-2-oxo-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid (CID 118623629) is 3-[[4-[(1-benzyl-2-oxo-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for 3-[[4-[(1-benzyl-2-oxo-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid?

The canonical SMILES for 3-[[4-[(1-benzyl-2-oxo-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid is COc1ccc(Cn2nc(NC3CCN(C(=O)O)C3)c3c(Oc4ccn(Cc5ccccc5)c(=O)c4)ccnc32)cc1.

What is the InChIKey of 3-[[4-[(1-benzyl-2-oxo-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid?

The InChIKey is ZVCCODZSVOULTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O5/c1-41-24-9-7-22(8-10-24)19-37-30-28(29(34-37)33-23-12-15-36(20-23)31(39)40)26(11-14-32-30)42-25-13-16-35(27(38)17-25)18-21-5-3-2-4-6-21/h2-11,13-14,16-17,23H,12,15,18-20H2,1H3,(H,33,34)(H,39,40).

What are the key properties of 3-[[4-[(1-benzyl-2-oxo-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid?

3-[[4-[(1-benzyl-2-oxo-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid has a molecular weight of 566.62 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(1-benzyl-2-oxo-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 118623629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).