N-[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]-2-(ethylamino)acetamide

C28H40N8O — CID 134342168

IUPACN-[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]-2-(ethylamino)acetamide
SMILESCCNCC(=O)NC12CCC(Cn3nc(C)c4c3CCN(c3cc(C)nc5c3cnn5C)C4)(CC1)CC2
InChIInChI=1S/C28H40N8O/c1-5-29-16-25(37)32-28-10-7-27(8-11-28,9-12-28)18-36-23-6-13-35(17-22(23)20(3)33-36)24-14-19(2)31-26-21(24)15-30-34(26)4/h14-15,29H,5-13,16-18H2,1-4H3,(H,32,37)
InChIKeyOPVKFGSBWZTAPU-UHFFFAOYSA-N
MW504.68 g/mol
LogP3.16
Rot. Bonds7

About N-[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]-2-(ethylamino)acetamide

N-[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]-2-(ethylamino)acetamide (PubChem CID 134342168) has the molecular formula C28H40N8O and a molecular weight of 504.68 g/mol. Its IUPAC name is N-[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]-2-(ethylamino)acetamide.

Molecular Properties

Compound NameN-[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]-2-(ethylamino)acetamide
PubChem CID134342168
Molecular FormulaC28H40N8O
Molecular Weight504.68 g/mol
Exact Mass504.33
IUPAC NameN-[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]-2-(ethylamino)acetamide
SMILESCCNCC(=O)NC12CCC(Cn3nc(C)c4c3CCN(c3cc(C)nc5c3cnn5C)C4)(CC1)CC2
InChIInChI=1S/C28H40N8O/c1-5-29-16-25(37)32-28-10-7-27(8-11-28,9-12-28)18-36-23-6-13-35(17-22(23)20(3)33-36)24-14-19(2)31-26-21(24)15-30-34(26)4/h14-15,29H,5-13,16-18H2,1-4H3,(H,32,37)
InChIKeyOPVKFGSBWZTAPU-UHFFFAOYSA-N
XLogP3.16
TPSA92.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.68
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[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]-2-(ethylamino)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[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]-2-(ethylamino)acetamide?
The IUPAC name of N-[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]-2-(ethylamino)acetamide (CID 134342168) is N-[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]-2-(ethylamino)acetamide.
What is the SMILES notation for N-[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]-2-(ethylamino)acetamide?
The canonical SMILES for N-[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]-2-(ethylamino)acetamide is CCNCC(=O)NC12CCC(Cn3nc(C)c4c3CCN(c3cc(C)nc5c3cnn5C)C4)(CC1)CC2.
What is the InChIKey of N-[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]-2-(ethylamino)acetamide?
The InChIKey is OPVKFGSBWZTAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N8O/c1-5-29-16-25(37)32-28-10-7-27(8-11-28,9-12-28)18-36-23-6-13-35(17-22(23)20(3)33-36)24-14-19(2)31-26-21(24)15-30-34(26)4/h14-15,29H,5-13,16-18H2,1-4H3,(H,32,37).
What are the key properties of N-[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]-2-(ethylamino)acetamide?
N-[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]-2-(ethylamino)acetamide has a molecular weight of 504.68 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[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]-2-(ethylamino)acetamide is sourced from PubChem (CID 134342168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).