2-[[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]amino]-1-piperidin-1-ylethanone

C31H44N8O — CID 134330525

About 2-[[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]amino]-1-piperidin-1-ylethanone

2-[[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]amino]-1-piperidin-1-ylethanone (PubChem CID 134330525) has the molecular formula C31H44N8O and a molecular weight of 544.75 g/mol. Its IUPAC name is 2-[[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]amino]-1-piperidin-1-ylethanone.

Molecular Properties

• Compound Name: 2-[[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]amino]-1-piperidin-1-ylethanone
• PubChem CID: 134330525
• Molecular Formula: C31H44N8O
• Molecular Weight: 544.75 g/mol
• Exact Mass: 544.36
• IUPAC Name: 2-[[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]amino]-1-piperidin-1-ylethanone
• SMILES: Cc1cc(N2CCc3c(c(C)nn3CC34CCC(NCC(=O)N5CCCCC5)(CC3)CC4)C2)c2cnn(C)c2n1
• InChI: InChI=1S/C31H44N8O/c1-22-17-27(24-18-33-36(3)29(24)34-22)38-16-7-26-25(20-38)23(2)35-39(26)21-30-8-11-31(12-9-30,13-10-30)32-19-28(40)37-14-5-4-6-15-37/h17-18,32H,4-16,19-21H2,1-3H3
• InChIKey: DITZKDMEWPZWEB-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 84.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.75
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[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]amino]-1-piperidin-1-ylethanone?

The IUPAC name of 2-[[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]amino]-1-piperidin-1-ylethanone (CID 134330525) is 2-[[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]amino]-1-piperidin-1-ylethanone.

What is the SMILES notation for 2-[[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]amino]-1-piperidin-1-ylethanone?

The canonical SMILES for 2-[[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]amino]-1-piperidin-1-ylethanone is Cc1cc(N2CCc3c(c(C)nn3CC34CCC(NCC(=O)N5CCCCC5)(CC3)CC4)C2)c2cnn(C)c2n1.

What is the InChIKey of 2-[[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]amino]-1-piperidin-1-ylethanone?

The InChIKey is DITZKDMEWPZWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N8O/c1-22-17-27(24-18-33-36(3)29(24)34-22)38-16-7-26-25(20-38)23(2)35-39(26)21-30-8-11-31(12-9-30,13-10-30)32-19-28(40)37-14-5-4-6-15-37/h17-18,32H,4-16,19-21H2,1-3H3.

What are the key properties of 2-[[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]amino]-1-piperidin-1-ylethanone?

2-[[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]amino]-1-piperidin-1-ylethanone has a molecular weight of 544.75 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[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]amino]-1-piperidin-1-ylethanone is sourced from PubChem (CID 134330525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).