3-[[(1S,3R,5S)-1-[[(3R)-3-[[8-(3-fluoropyrazol-1-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-8-azabicyclo[3.2.1]octan-2-yl]methyl]-5-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridine

C46H45FN8O4 — CID 167503315

About 3-[[(1S,3R,5S)-1-[[(3R)-3-[[8-(3-fluoropyrazol-1-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-8-azabicyclo[3.2.1]octan-2-yl]methyl]-5-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridine

3-[[(1S,3R,5S)-1-[[(3R)-3-[[8-(3-fluoropyrazol-1-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-8-azabicyclo[3.2.1]octan-2-yl]methyl]-5-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridine (PubChem CID 167503315) has the molecular formula C46H45FN8O4 and a molecular weight of 792.92 g/mol. Its IUPAC name is 3-[[(1S,3R,5S)-1-[[(3R)-3-[[8-(3-fluoropyrazol-1-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-8-azabicyclo[3.2.1]octan-2-yl]methyl]-5-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridine.

Molecular Properties

• Compound Name: 3-[[(1S,3R,5S)-1-[[(3R)-3-[[8-(3-fluoropyrazol-1-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-8-azabicyclo[3.2.1]octan-2-yl]methyl]-5-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridine
• PubChem CID: 167503315
• Molecular Formula: C46H45FN8O4
• Molecular Weight: 792.92 g/mol
• Exact Mass: 792.35
• IUPAC Name: 3-[[(1S,3R,5S)-1-[[(3R)-3-[[8-(3-fluoropyrazol-1-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-8-azabicyclo[3.2.1]octan-2-yl]methyl]-5-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridine
• SMILES: C[C@]12CC[C@](CC3C4CCC(C[C@H]3Oc3ccc5c(n3)OCc3cc(-n6ccc(F)n6)ccc3-5)N4)(C[C@H](Oc3ccc4c(n3)OCc3cc(-n5cccn5)ccc3-4)C1)N2
• InChI: InChI=1S/C46H45FN8O4/c1-45-14-15-46(53-45,23-32(22-45)58-41-11-8-35-33-6-4-30(54-17-2-16-48-54)19-27(33)25-56-43(35)50-41)24-37-38-10-3-29(49-38)21-39(37)59-42-12-9-36-34-7-5-31(55-18-13-40(47)52-55)20-28(34)26-57-44(36)51-42/h2,4-9,11-13,16-20,29,32,37-39,49,53H,3,10,14-15,21-26H2,1H3/t29?,32-,37?,38?,39-,45+,46-/m1/s1
• InChIKey: LGESNCWGQSOUDL-BMJOZJCQSA-N
• XLogP: 7.51
• TPSA: 122.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	792.92
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,3R,5S)-1-[[(3R)-3-[[8-(3-fluoropyrazol-1-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-8-azabicyclo[3.2.1]octan-2-yl]methyl]-5-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridine?

The IUPAC name of 3-[[(1S,3R,5S)-1-[[(3R)-3-[[8-(3-fluoropyrazol-1-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-8-azabicyclo[3.2.1]octan-2-yl]methyl]-5-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridine (CID 167503315) is 3-[[(1S,3R,5S)-1-[[(3R)-3-[[8-(3-fluoropyrazol-1-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-8-azabicyclo[3.2.1]octan-2-yl]methyl]-5-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridine.

What is the SMILES notation for 3-[[(1S,3R,5S)-1-[[(3R)-3-[[8-(3-fluoropyrazol-1-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-8-azabicyclo[3.2.1]octan-2-yl]methyl]-5-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridine?

The canonical SMILES for 3-[[(1S,3R,5S)-1-[[(3R)-3-[[8-(3-fluoropyrazol-1-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-8-azabicyclo[3.2.1]octan-2-yl]methyl]-5-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridine is C[C@]12CC[C@](CC3C4CCC(C[C@H]3Oc3ccc5c(n3)OCc3cc(-n6ccc(F)n6)ccc3-5)N4)(C[C@H](Oc3ccc4c(n3)OCc3cc(-n5cccn5)ccc3-4)C1)N2.

What is the InChIKey of 3-[[(1S,3R,5S)-1-[[(3R)-3-[[8-(3-fluoropyrazol-1-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-8-azabicyclo[3.2.1]octan-2-yl]methyl]-5-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridine?

The InChIKey is LGESNCWGQSOUDL-BMJOZJCQSA-N. The full InChI is InChI=1S/C46H45FN8O4/c1-45-14-15-46(53-45,23-32(22-45)58-41-11-8-35-33-6-4-30(54-17-2-16-48-54)19-27(33)25-56-43(35)50-41)24-37-38-10-3-29(49-38)21-39(37)59-42-12-9-36-34-7-5-31(55-18-13-40(47)52-55)20-28(34)26-57-44(36)51-42/h2,4-9,11-13,16-20,29,32,37-39,49,53H,3,10,14-15,21-26H2,1H3/t29?,32-,37?,38?,39-,45+,46-/m1/s1.

What are the key properties of 3-[[(1S,3R,5S)-1-[[(3R)-3-[[8-(3-fluoropyrazol-1-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-8-azabicyclo[3.2.1]octan-2-yl]methyl]-5-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridine?

3-[[(1S,3R,5S)-1-[[(3R)-3-[[8-(3-fluoropyrazol-1-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-8-azabicyclo[3.2.1]octan-2-yl]methyl]-5-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridine has a molecular weight of 792.92 g/mol, XLogP of 7.51, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1S,3R,5S)-1-[[(3R)-3-[[8-(3-fluoropyrazol-1-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-8-azabicyclo[3.2.1]octan-2-yl]methyl]-5-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridine is sourced from PubChem (CID 167503315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).