tert-butyl N-[4-[[5-(1,6-dimethylpyrrolo[2,3-b]pyridin-4-yl)-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

C55H77N13O2 — CID 160565636

About tert-butyl N-[4-[[5-(1,6-dimethylpyrrolo[2,3-b]pyridin-4-yl)-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-dimethylpyrrolo[2,3-b]pyridin-4-yl)-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 160565636) has the molecular formula C55H77N13O2 and a molecular weight of 952.31 g/mol. Its IUPAC name is tert-butyl N-[4-[[5-(1,6-dimethylpyrrolo[2,3-b]pyridin-4-yl)-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-dimethylpyrrolo[2,3-b]pyridin-4-yl)-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: 160565636
• Molecular Formula: C55H77N13O2
• Molecular Weight: 952.31 g/mol
• Exact Mass: 951.63
• IUPAC Name: tert-butyl N-[4-[[5-(1,6-dimethylpyrrolo[2,3-b]pyridin-4-yl)-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(cnn3CC34CCC(N(C)C(=O)OC(C)(C)C)(CC3)CC4)C2)c2ccn(C)c2n1
• InChI: InChI=1S/C30H42N6O2.C25H35N7/c1-21-17-25(23-7-15-33(5)26(23)32-21)35-16-8-24-22(19-35)18-31-36(24)20-29-9-12-30(13-10-29,14-11-29)34(6)27(37)38-28(2,3)4;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/h7,15,17-18H,8-14,16,19-20H2,1-6H3;13-14,26H,5-12,15-16H2,1-4H3
• InChIKey: QZWPLFBQUMUNGZ-UHFFFAOYSA-N
• XLogP: 9.26
• TPSA: 132.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	952.31
LogP ≤ 5	9.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[5-(1,6-dimethylpyrrolo[2,3-b]pyridin-4-yl)-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-dimethylpyrrolo[2,3-b]pyridin-4-yl)-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 160565636) is tert-butyl N-[4-[[5-(1,6-dimethylpyrrolo[2,3-b]pyridin-4-yl)-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-dimethylpyrrolo[2,3-b]pyridin-4-yl)-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-dimethylpyrrolo[2,3-b]pyridin-4-yl)-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(cnn3CC34CCC(N(C)C(=O)OC(C)(C)C)(CC3)CC4)C2)c2ccn(C)c2n1.

What is the InChIKey of tert-butyl N-[4-[[5-(1,6-dimethylpyrrolo[2,3-b]pyridin-4-yl)-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 QZWPLFBQUMUNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N6O2.C25H35N7/c1-21-17-25(23-7-15-33(5)26(23)32-21)35-16-8-24-22(19-35)18-31-36(24)20-29-9-12-30(13-10-29,14-11-29)34(6)27(37)38-28(2,3)4;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/h7,15,17-18H,8-14,16,19-20H2,1-6H3;13-14,26H,5-12,15-16H2,1-4H3.

What are the key properties of tert-butyl N-[4-[[5-(1,6-dimethylpyrrolo[2,3-b]pyridin-4-yl)-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-dimethylpyrrolo[2,3-b]pyridin-4-yl)-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 952.31 g/mol, XLogP of 9.26, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[5-(1,6-dimethylpyrrolo[2,3-b]pyridin-4-yl)-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 160565636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).