4-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-1-methylpiperazin-2-one

C29H40N8O — CID 134342304

About 4-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-1-methylpiperazin-2-one

4-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-1-methylpiperazin-2-one (PubChem CID 134342304) has the molecular formula C29H40N8O and a molecular weight of 516.69 g/mol. Its IUPAC name is 4-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-1-methylpiperazin-2-one.

Molecular Properties

• Compound Name: 4-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-1-methylpiperazin-2-one
• PubChem CID: 134342304
• Molecular Formula: C29H40N8O
• Molecular Weight: 516.69 g/mol
• Exact Mass: 516.33
• IUPAC Name: 4-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-1-methylpiperazin-2-one
• SMILES: Cc1cc(N2CCc3c(c(C)nn3CC34CCC(N5CCN(C)C(=O)C5)(CC3)CC4)C2)c2cnn(C)c2n1
• InChI: InChI=1S/C29H40N8O/c1-20-15-25(22-16-30-34(4)27(22)31-20)35-12-5-24-23(17-35)21(2)32-37(24)19-28-6-9-29(10-7-28,11-8-28)36-14-13-33(3)26(38)18-36/h15-16H,5-14,17-19H2,1-4H3
• InChIKey: CQSXCOJVRDNCPQ-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 75.32 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.69
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-1-methylpiperazin-2-one?

The IUPAC name of 4-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-1-methylpiperazin-2-one (CID 134342304) is 4-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-1-methylpiperazin-2-one.

What is the SMILES notation for 4-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-1-methylpiperazin-2-one?

The canonical SMILES for 4-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-1-methylpiperazin-2-one is Cc1cc(N2CCc3c(c(C)nn3CC34CCC(N5CCN(C)C(=O)C5)(CC3)CC4)C2)c2cnn(C)c2n1.

What is the InChIKey of 4-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-1-methylpiperazin-2-one?

The InChIKey is CQSXCOJVRDNCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N8O/c1-20-15-25(22-16-30-34(4)27(22)31-20)35-12-5-24-23(17-35)21(2)32-37(24)19-28-6-9-29(10-7-28,11-8-28)36-14-13-33(3)26(38)18-36/h15-16H,5-14,17-19H2,1-4H3.

What are the key properties of 4-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-1-methylpiperazin-2-one?

4-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-1-methylpiperazin-2-one has a molecular weight of 516.69 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-1-methylpiperazin-2-one is sourced from PubChem (CID 134342304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).