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

C31H41N5O6 — CID 118636000

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

4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxycyclohexane-1-carboxylic acid (PubChem CID 118636000) has the molecular formula C31H41N5O6 and a molecular weight of 579.70 g/mol. Its IUPAC name is 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxycyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxycyclohexane-1-carboxylic acid
• PubChem CID: 118636000
• Molecular Formula: C31H41N5O6
• Molecular Weight: 579.70 g/mol
• Exact Mass: 579.31
• IUPAC Name: 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxycyclohexane-1-carboxylic acid
• SMILES: COc1ccc(Cn2nc(N[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c3c(OC4CCC(C(=O)O)CC4)ccnc32)cc1
• InChI: InChI=1S/C31H41N5O6/c1-31(2,3)42-30(39)35-17-5-6-22(19-35)33-27-26-25(41-24-13-9-21(10-14-24)29(37)38)15-16-32-28(26)36(34-27)18-20-7-11-23(40-4)12-8-20/h7-8,11-12,15-16,21-22,24H,5-6,9-10,13-14,17-19H2,1-4H3,(H,33,34)(H,37,38)/t21?,22-,24?/m1/s1
• InChIKey: URPRWTPMPJULEY-XERBYJISSA-N
• XLogP: 5.32
• TPSA: 128.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.70
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxycyclohexane-1-carboxylic acid (CID 118636000) is 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxycyclohexane-1-carboxylic acid.

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

The canonical SMILES for 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxycyclohexane-1-carboxylic acid is COc1ccc(Cn2nc(N[C@@H]3CCCN(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-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxycyclohexane-1-carboxylic acid?

The InChIKey is URPRWTPMPJULEY-XERBYJISSA-N. The full InChI is InChI=1S/C31H41N5O6/c1-31(2,3)42-30(39)35-17-5-6-22(19-35)33-27-26-25(41-24-13-9-21(10-14-24)29(37)38)15-16-32-28(26)36(34-27)18-20-7-11-23(40-4)12-8-20/h7-8,11-12,15-16,21-22,24H,5-6,9-10,13-14,17-19H2,1-4H3,(H,33,34)(H,37,38)/t21?,22-,24?/m1/s1.

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

4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxycyclohexane-1-carboxylic acid has a molecular weight of 579.70 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 118636000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).