6-[4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-2-oxa-6-azaspiro[3.3]heptane

C29H40N8O — CID 134330551

About 6-[4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-2-oxa-6-azaspiro[3.3]heptane

6-[4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-2-oxa-6-azaspiro[3.3]heptane (PubChem CID 134330551) has the molecular formula C29H40N8O and a molecular weight of 516.69 g/mol. Its IUPAC name is 6-[4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-2-oxa-6-azaspiro[3.3]heptane.

Molecular Properties

• Compound Name: 6-[4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-2-oxa-6-azaspiro[3.3]heptane
• PubChem CID: 134330551
• Molecular Formula: C29H40N8O
• Molecular Weight: 516.69 g/mol
• Exact Mass: 516.33
• IUPAC Name: 6-[4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-2-oxa-6-azaspiro[3.3]heptane
• SMILES: Cc1nc(N2CCc3c(c(C)nn3CC34CCC(N5CC6(COC6)C5)(CC3)CC4)C2)c2c(n1)c(C)nn2C
• InChI: InChI=1S/C29H40N8O/c1-19-22-13-35(26-25-24(30-21(3)31-26)20(2)32-34(25)4)12-5-23(22)37(33-19)16-27-6-9-29(10-7-27,11-8-27)36-14-28(15-36)17-38-18-28/h5-18H2,1-4H3
• InChIKey: ZQDYYNNLUWGZGP-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 77.13 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.69
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-2-oxa-6-azaspiro[3.3]heptane?

The IUPAC name of 6-[4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-2-oxa-6-azaspiro[3.3]heptane (CID 134330551) is 6-[4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-2-oxa-6-azaspiro[3.3]heptane.

What is the SMILES notation for 6-[4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-2-oxa-6-azaspiro[3.3]heptane?

The canonical SMILES for 6-[4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-2-oxa-6-azaspiro[3.3]heptane is Cc1nc(N2CCc3c(c(C)nn3CC34CCC(N5CC6(COC6)C5)(CC3)CC4)C2)c2c(n1)c(C)nn2C.

What is the InChIKey of 6-[4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-2-oxa-6-azaspiro[3.3]heptane?

The InChIKey is ZQDYYNNLUWGZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N8O/c1-19-22-13-35(26-25-24(30-21(3)31-26)20(2)32-34(25)4)12-5-23(22)37(33-19)16-27-6-9-29(10-7-27,11-8-27)36-14-28(15-36)17-38-18-28/h5-18H2,1-4H3.

What are the key properties of 6-[4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-2-oxa-6-azaspiro[3.3]heptane?

6-[4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-2-oxa-6-azaspiro[3.3]heptane has a molecular weight of 516.69 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-2-oxa-6-azaspiro[3.3]heptane is sourced from PubChem (CID 134330551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).