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-pyrrolidin-1-ylethanone

C30H42N8O — CID 138734593

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-pyrrolidin-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-pyrrolidin-1-ylethanone (PubChem CID 138734593) has the molecular formula C30H42N8O and a molecular weight of 530.72 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-pyrrolidin-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-pyrrolidin-1-ylethanone
• PubChem CID: 138734593
• Molecular Formula: C30H42N8O
• Molecular Weight: 530.72 g/mol
• Exact Mass: 530.35
• 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-pyrrolidin-1-ylethanone
• SMILES: Cc1cc(N2CCc3c(c(C)nn3CC34CCC(NCC(=O)N5CCCC5)(CC3)CC4)C2)c2cnn(C)c2n1
• InChI: InChI=1S/C30H42N8O/c1-21-16-26(23-17-32-35(3)28(23)33-21)37-15-6-25-24(19-37)22(2)34-38(25)20-29-7-10-30(11-8-29,12-9-29)31-18-27(39)36-13-4-5-14-36/h16-17,31H,4-15,18-20H2,1-3H3
• InChIKey: MHUOWLJPSJOIRW-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 84.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.72
LogP ≤ 5	3.65
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-pyrrolidin-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-pyrrolidin-1-ylethanone (CID 138734593) 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-pyrrolidin-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-pyrrolidin-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-pyrrolidin-1-ylethanone is Cc1cc(N2CCc3c(c(C)nn3CC34CCC(NCC(=O)N5CCCC5)(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-pyrrolidin-1-ylethanone?

The InChIKey is MHUOWLJPSJOIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N8O/c1-21-16-26(23-17-32-35(3)28(23)33-21)37-15-6-25-24(19-37)22(2)34-38(25)20-29-7-10-30(11-8-29,12-9-29)31-18-27(39)36-13-4-5-14-36/h16-17,31H,4-15,18-20H2,1-3H3.

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-pyrrolidin-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-pyrrolidin-1-ylethanone has a molecular weight of 530.72 g/mol, XLogP of 3.65, 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-pyrrolidin-1-ylethanone is sourced from PubChem (CID 138734593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).