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-[ethyl(methyl)amino]acetamide

C29H42N8O — CID 134342227

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-[ethyl(methyl)amino]acetamide
SMILESCCN(C)CC(=O)NC12CCC(Cn3nc(C)c4c3CCN(c3cc(C)nc5c3cnn5C)C4)(CC1)CC2
InChIInChI=1S/C29H42N8O/c1-6-34(4)18-26(38)32-29-11-8-28(9-12-29,10-13-29)19-37-24-7-14-36(17-23(24)21(3)33-37)25-15-20(2)31-27-22(25)16-30-35(27)5/h15-16H,6-14,17-19H2,1-5H3,(H,32,38)
InChIKeyDPBHELMHVHQEEY-UHFFFAOYSA-N
MW518.71 g/mol
LogP3.51
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-[ethyl(methyl)amino]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-[ethyl(methyl)amino]acetamide (PubChem CID 134342227) has the molecular formula C29H42N8O and a molecular weight of 518.71 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-[ethyl(methyl)amino]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-[ethyl(methyl)amino]acetamide
PubChem CID134342227
Molecular FormulaC29H42N8O
Molecular Weight518.71 g/mol
Exact Mass518.35
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-[ethyl(methyl)amino]acetamide
SMILESCCN(C)CC(=O)NC12CCC(Cn3nc(C)c4c3CCN(c3cc(C)nc5c3cnn5C)C4)(CC1)CC2
InChIInChI=1S/C29H42N8O/c1-6-34(4)18-26(38)32-29-11-8-28(9-12-29,10-13-29)19-37-24-7-14-36(17-23(24)21(3)33-37)25-15-20(2)31-27-22(25)16-30-35(27)5/h15-16H,6-14,17-19H2,1-5H3,(H,32,38)
InChIKeyDPBHELMHVHQEEY-UHFFFAOYSA-N
XLogP3.51
TPSA84.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.71
LogP ≤ 53.51
H-Bond Donors ≤ 51
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-[ethyl(methyl)amino]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-[ethyl(methyl)amino]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-[ethyl(methyl)amino]acetamide (CID 134342227) 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-[ethyl(methyl)amino]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-[ethyl(methyl)amino]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-[ethyl(methyl)amino]acetamide is CCN(C)CC(=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-[ethyl(methyl)amino]acetamide?
The InChIKey is DPBHELMHVHQEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N8O/c1-6-34(4)18-26(38)32-29-11-8-28(9-12-29,10-13-29)19-37-24-7-14-36(17-23(24)21(3)33-37)25-15-20(2)31-27-22(25)16-30-35(27)5/h15-16H,6-14,17-19H2,1-5H3,(H,32,38).
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-[ethyl(methyl)amino]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-[ethyl(methyl)amino]acetamide has a molecular weight of 518.71 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 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-[ethyl(methyl)amino]acetamide is sourced from PubChem (CID 134342227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).