3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-6-[3-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-10-yl]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridine

C43H41N9O3 — CID 167503350

About 3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-6-[3-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-10-yl]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridine

3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-6-[3-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-10-yl]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridine (PubChem CID 167503350) has the molecular formula C43H41N9O3 and a molecular weight of 731.86 g/mol. Its IUPAC name is 3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-6-[3-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-10-yl]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridine.

Molecular Properties

• Compound Name: 3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-6-[3-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-10-yl]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridine
• PubChem CID: 167503350
• Molecular Formula: C43H41N9O3
• Molecular Weight: 731.86 g/mol
• Exact Mass: 731.33
• IUPAC Name: 3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-6-[3-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-10-yl]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridine
• SMILES: c1cnn(-c2ccc3c(c2)C(c2cc(-n4cccn4)cc4c2-c2ccc(OC5C[C@H]6CC[C@@H](C5)N6)nc2OC4)Oc2nc(N4C[C@H]5CNC[C@H]5C4)ccc2-3)c1
• InChI: InChI=1S/C43H41N9O3/c1-11-45-51(13-1)30-5-6-33-34-7-9-38(50-22-26-20-44-21-27(26)23-50)48-43(34)55-41(36(33)18-30)37-19-31(52-14-2-12-46-52)15-25-24-53-42-35(40(25)37)8-10-39(49-42)54-32-16-28-3-4-29(17-32)47-28/h1-2,5-15,18-19,26-29,32,41,44,47H,3-4,16-17,20-24H2/t26-,27+,28-,29+,32?,41?
• InChIKey: DIFXYQRBIFOLHB-RAVBFVPGSA-N
• XLogP: 5.87
• TPSA: 116.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	731.86
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-6-[3-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-10-yl]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridine?

The IUPAC name of 3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-6-[3-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-10-yl]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridine (CID 167503350) is 3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-6-[3-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-10-yl]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridine.

What is the SMILES notation for 3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-6-[3-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-10-yl]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridine?

The canonical SMILES for 3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-6-[3-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-10-yl]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridine is c1cnn(-c2ccc3c(c2)C(c2cc(-n4cccn4)cc4c2-c2ccc(OC5C[C@H]6CC[C@@H](C5)N6)nc2OC4)Oc2nc(N4C[C@H]5CNC[C@H]5C4)ccc2-3)c1.

What is the InChIKey of 3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-6-[3-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-10-yl]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridine?

The InChIKey is DIFXYQRBIFOLHB-RAVBFVPGSA-N. The full InChI is InChI=1S/C43H41N9O3/c1-11-45-51(13-1)30-5-6-33-34-7-9-38(50-22-26-20-44-21-27(26)23-50)48-43(34)55-41(36(33)18-30)37-19-31(52-14-2-12-46-52)15-25-24-53-42-35(40(25)37)8-10-39(49-42)54-32-16-28-3-4-29(17-32)47-28/h1-2,5-15,18-19,26-29,32,41,44,47H,3-4,16-17,20-24H2/t26-,27+,28-,29+,32?,41?.

What are the key properties of 3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-6-[3-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-10-yl]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridine?

3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-6-[3-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-10-yl]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridine has a molecular weight of 731.86 g/mol, XLogP of 5.87, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-6-[3-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-10-yl]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridine is sourced from PubChem (CID 167503350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).