(3S)-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]-3-hydroxymorpholine-3-carboxamide

C29H40N8O3 — CID 156573841

About (3S)-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]-3-hydroxymorpholine-3-carboxamide

(3S)-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]-3-hydroxymorpholine-3-carboxamide (PubChem CID 156573841) has the molecular formula C29H40N8O3 and a molecular weight of 548.69 g/mol. Its IUPAC name is (3S)-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]-3-hydroxymorpholine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-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]-3-hydroxymorpholine-3-carboxamide
• PubChem CID: 156573841
• Molecular Formula: C29H40N8O3
• Molecular Weight: 548.69 g/mol
• Exact Mass: 548.32
• IUPAC Name: (3S)-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]-3-hydroxymorpholine-3-carboxamide
• SMILES: Cc1cc(N2CCc3c(c(C)nn3CC34CCC(NC(=O)[C@@]5(O)COCCN5)(CC3)CC4)C2)c2cnn(C)c2n1
• InChI: InChI=1S/C29H40N8O3/c1-19-14-24(21-15-31-35(3)25(21)32-19)36-12-4-23-22(16-36)20(2)34-37(23)17-27-5-8-28(9-6-27,10-7-27)33-26(38)29(39)18-40-13-11-30-29/h14-15,30,39H,4-13,16-18H2,1-3H3,(H,33,38)/t27?,28?,29-/m0/s1
• InChIKey: GRQGGZCFVSKSCE-PPUMFKDSSA-N
• XLogP: 1.86
• TPSA: 122.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.69
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S)-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]-3-hydroxymorpholine-3-carboxamide?

The IUPAC name of (3S)-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]-3-hydroxymorpholine-3-carboxamide (CID 156573841) is (3S)-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]-3-hydroxymorpholine-3-carboxamide.

What is the SMILES notation for (3S)-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]-3-hydroxymorpholine-3-carboxamide?

The canonical SMILES for (3S)-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]-3-hydroxymorpholine-3-carboxamide is Cc1cc(N2CCc3c(c(C)nn3CC34CCC(NC(=O)[C@@]5(O)COCCN5)(CC3)CC4)C2)c2cnn(C)c2n1.

What is the InChIKey of (3S)-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]-3-hydroxymorpholine-3-carboxamide?

The InChIKey is GRQGGZCFVSKSCE-PPUMFKDSSA-N. The full InChI is InChI=1S/C29H40N8O3/c1-19-14-24(21-15-31-35(3)25(21)32-19)36-12-4-23-22(16-36)20(2)34-37(23)17-27-5-8-28(9-6-27,10-7-27)33-26(38)29(39)18-40-13-11-30-29/h14-15,30,39H,4-13,16-18H2,1-3H3,(H,33,38)/t27?,28?,29-/m0/s1.

What are the key properties of (3S)-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]-3-hydroxymorpholine-3-carboxamide?

(3S)-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]-3-hydroxymorpholine-3-carboxamide has a molecular weight of 548.69 g/mol, XLogP of 1.86, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-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]-3-hydroxymorpholine-3-carboxamide is sourced from PubChem (CID 156573841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).