4-[1-[(4-methoxyphenyl)methyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid

C31H34N4O6 — CID 118624005

About 4-[1-[(4-methoxyphenyl)methyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid

4-[1-[(4-methoxyphenyl)methyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid (PubChem CID 118624005) has the molecular formula C31H34N4O6 and a molecular weight of 558.64 g/mol. Its IUPAC name is 4-[1-[(4-methoxyphenyl)methyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid.

Molecular Properties

• Compound Name: 4-[1-[(4-methoxyphenyl)methyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid
• PubChem CID: 118624005
• Molecular Formula: C31H34N4O6
• Molecular Weight: 558.64 g/mol
• Exact Mass: 558.25
• IUPAC Name: 4-[1-[(4-methoxyphenyl)methyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid
• SMILES: COc1ccc(Cn2nc(C3CCCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(C(=O)O)cc4)ccnc32)cc1
• InChI: InChI=1S/C31H34N4O6/c1-31(2,3)41-30(38)34-17-5-6-22(19-34)27-26-25(40-24-13-9-21(10-14-24)29(36)37)15-16-32-28(26)35(33-27)18-20-7-11-23(39-4)12-8-20/h7-16,22H,5-6,17-19H2,1-4H3,(H,36,37)
• InChIKey: YXRPDCFJIXHAFL-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 116.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.64
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-methoxyphenyl)methyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid?

The IUPAC name of 4-[1-[(4-methoxyphenyl)methyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid (CID 118624005) is 4-[1-[(4-methoxyphenyl)methyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid.

What is the SMILES notation for 4-[1-[(4-methoxyphenyl)methyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid?

The canonical SMILES for 4-[1-[(4-methoxyphenyl)methyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid is COc1ccc(Cn2nc(C3CCCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(C(=O)O)cc4)ccnc32)cc1.

What is the InChIKey of 4-[1-[(4-methoxyphenyl)methyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid?

The InChIKey is YXRPDCFJIXHAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O6/c1-31(2,3)41-30(38)34-17-5-6-22(19-34)27-26-25(40-24-13-9-21(10-14-24)29(36)37)15-16-32-28(26)35(33-27)18-20-7-11-23(39-4)12-8-20/h7-16,22H,5-6,17-19H2,1-4H3,(H,36,37).

What are the key properties of 4-[1-[(4-methoxyphenyl)methyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid?

4-[1-[(4-methoxyphenyl)methyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid has a molecular weight of 558.64 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(4-methoxyphenyl)methyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid is sourced from PubChem (CID 118624005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).