tert-butyl 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]-N-methylcarbamate;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]-N-methylbicyclo[2.2.2]octan-1-amine

C55H78N14O2 — CID 159507243

About tert-butyl 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]-N-methylcarbamate;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]-N-methylbicyclo[2.2.2]octan-1-amine

tert-butyl 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]-N-methylcarbamate;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]-N-methylbicyclo[2.2.2]octan-1-amine (PubChem CID 159507243) has the molecular formula C55H78N14O2 and a molecular weight of 967.32 g/mol. Its IUPAC name is tert-butyl 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]-N-methylcarbamate;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]-N-methylbicyclo[2.2.2]octan-1-amine.

Molecular Properties

• Compound Name: tert-butyl 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]-N-methylcarbamate;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]-N-methylbicyclo[2.2.2]octan-1-amine
• PubChem CID: 159507243
• Molecular Formula: C55H78N14O2
• Molecular Weight: 967.32 g/mol
• Exact Mass: 966.64
• IUPAC Name: tert-butyl 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]-N-methylcarbamate;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]-N-methylbicyclo[2.2.2]octan-1-amine
• SMILES: CNC12CCC(Cn3nc(C)c4c3CCN(c3cc(C)nc5c3cnn5C)C4)(CC1)CC2.Cc1cc(N2CCc3c(c(C)nn3CC34CCC(N(C)C(=O)OC(C)(C)C)(CC3)CC4)C2)c2cnn(C)c2n1
• InChI: InChI=1S/C30H43N7O2.C25H35N7/c1-20-16-25(22-17-31-35(7)26(22)32-20)36-15-8-24-23(18-36)21(2)33-37(24)19-29-9-12-30(13-10-29,14-11-29)34(6)27(38)39-28(3,4)5;1-17-13-22(19-14-27-30(4)23(19)28-17)31-12-5-21-20(15-31)18(2)29-32(21)16-24-6-9-25(26-3,10-7-24)11-8-24/h16-17H,8-15,18-19H2,1-7H3;13-14,26H,5-12,15-16H2,1-4H3
• InChIKey: MADOCYHZDFKCOC-UHFFFAOYSA-N
• XLogP: 8.96
• TPSA: 145.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.32
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of tert-butyl 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]-N-methylcarbamate;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]-N-methylbicyclo[2.2.2]octan-1-amine?

The IUPAC name of tert-butyl 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]-N-methylcarbamate;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]-N-methylbicyclo[2.2.2]octan-1-amine (CID 159507243) is tert-butyl 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]-N-methylcarbamate;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]-N-methylbicyclo[2.2.2]octan-1-amine.

What is the SMILES notation for tert-butyl 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]-N-methylcarbamate;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]-N-methylbicyclo[2.2.2]octan-1-amine?

The canonical SMILES for tert-butyl 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]-N-methylcarbamate;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]-N-methylbicyclo[2.2.2]octan-1-amine is CNC12CCC(Cn3nc(C)c4c3CCN(c3cc(C)nc5c3cnn5C)C4)(CC1)CC2.Cc1cc(N2CCc3c(c(C)nn3CC34CCC(N(C)C(=O)OC(C)(C)C)(CC3)CC4)C2)c2cnn(C)c2n1.

What is the InChIKey of tert-butyl 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]-N-methylcarbamate;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]-N-methylbicyclo[2.2.2]octan-1-amine?

The InChIKey is MADOCYHZDFKCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N7O2.C25H35N7/c1-20-16-25(22-17-31-35(7)26(22)32-20)36-15-8-24-23(18-36)21(2)33-37(24)19-29-9-12-30(13-10-29,14-11-29)34(6)27(38)39-28(3,4)5;1-17-13-22(19-14-27-30(4)23(19)28-17)31-12-5-21-20(15-31)18(2)29-32(21)16-24-6-9-25(26-3,10-7-24)11-8-24/h16-17H,8-15,18-19H2,1-7H3;13-14,26H,5-12,15-16H2,1-4H3.

What are the key properties of tert-butyl 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]-N-methylcarbamate;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]-N-methylbicyclo[2.2.2]octan-1-amine?

tert-butyl 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]-N-methylcarbamate;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]-N-methylbicyclo[2.2.2]octan-1-amine has a molecular weight of 967.32 g/mol, XLogP of 8.96, 8 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 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]-N-methylcarbamate;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]-N-methylbicyclo[2.2.2]octan-1-amine is sourced from PubChem (CID 159507243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).