N-[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine

C₂₃H₂₅N₅O — CID 156844615

About N-[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine

N-[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine (PubChem CID 156844615) has the molecular formula C₂₃H₂₅N₅O and a molecular weight of 387.49 g/mol. Its IUPAC name is N-[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine.

Molecular Properties

• Compound Name: N-[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine
• PubChem CID: 156844615
• Molecular Formula: C₂₃H₂₅N₅O
• Molecular Weight: 387.49 g/mol
• Exact Mass: 387.21
• IUPAC Name: N-[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine
• SMILES: c1cnn(-c2ccc3c(c2)COc2nc(NC4C[C@H]5CCC[C@@H](C4)N5)ccc2-3)c1
• InChI: InChI=1S/C23H25N5O/c1-3-16-12-18(13-17(4-1)25-16)26-22-8-7-21-20-6-5-19(28-10-2-9-24-28)11-15(20)14-29-23(21)27-22/h2,5-11,16-18,25H,1,3-4,12-14H2,(H,26,27)/t16-,17+,18?
• InChIKey: HJUWHYPUQXDPJW-JWTNVVGKSA-N
• XLogP: 3.91
• TPSA: 64.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.49
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine?

The IUPAC name of N-[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine (CID 156844615) is N-[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine.

What is the SMILES notation for N-[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine?

The canonical SMILES for N-[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine is c1cnn(-c2ccc3c(c2)COc2nc(NC4C[C@H]5CCC[C@@H](C4)N5)ccc2-3)c1.

What is the InChIKey of N-[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine?

The InChIKey is HJUWHYPUQXDPJW-JWTNVVGKSA-N. The full InChI is InChI=1S/C23H25N5O/c1-3-16-12-18(13-17(4-1)25-16)26-22-8-7-21-20-6-5-19(28-10-2-9-24-28)11-15(20)14-29-23(21)27-22/h2,5-11,16-18,25H,1,3-4,12-14H2,(H,26,27)/t16-,17+,18?.

What are the key properties of N-[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine?

N-[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine has a molecular weight of 387.49 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine is sourced from PubChem (CID 156844615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156844615 — identifiers, structure, computed properties (public domain)

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