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

IUPACN-[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine
SMILESc1cnn(-c2ccc3c(c2)COc2nc(NC4C[C@H]5CCC[C@@H](C4)N5)ccc2-3)c1
InChIInChI=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?
InChIKeyHJUWHYPUQXDPJW-JWTNVVGKSA-N
MW387.49 g/mol
LogP3.91
Rot. Bonds3

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 NameN-[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine
PubChem CID156844615
Molecular FormulaC23H25N5O
Molecular Weight387.49 g/mol
Exact Mass387.21
IUPAC NameN-[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine
SMILESc1cnn(-c2ccc3c(c2)COc2nc(NC4C[C@H]5CCC[C@@H](C4)N5)ccc2-3)c1
InChIInChI=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?
InChIKeyHJUWHYPUQXDPJW-JWTNVVGKSA-N
XLogP3.91
TPSA64.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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).