cyclohexane;N-ethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine

C23H28N4O — CID 156844626

IUPACcyclohexane;N-ethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine
SMILESC1CCCCC1.CCNc1ccc2c(n1)OCc1cc(-n3cccn3)ccc1-2
InChIInChI=1S/C17H16N4O.C6H12/c1-2-18-16-7-6-15-14-5-4-13(21-9-3-8-19-21)10-12(14)11-22-17(15)20-16;1-2-4-6-5-3-1/h3-10H,2,11H2,1H3,(H,18,20);1-6H2
InChIKeyWVZKZVIXQSIFIZ-UHFFFAOYSA-N
MW376.50 g/mol
LogP5.60
Rot. Bonds3

About cyclohexane;N-ethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine

cyclohexane;N-ethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine (PubChem CID 156844626) has the molecular formula C23H28N4O and a molecular weight of 376.50 g/mol. Its IUPAC name is cyclohexane;N-ethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine.

Molecular Properties

Compound Namecyclohexane;N-ethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine
PubChem CID156844626
Molecular FormulaC23H28N4O
Molecular Weight376.50 g/mol
Exact Mass376.23
IUPAC Namecyclohexane;N-ethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine
SMILESC1CCCCC1.CCNc1ccc2c(n1)OCc1cc(-n3cccn3)ccc1-2
InChIInChI=1S/C17H16N4O.C6H12/c1-2-18-16-7-6-15-14-5-4-13(21-9-3-8-19-21)10-12(14)11-22-17(15)20-16;1-2-4-6-5-3-1/h3-10H,2,11H2,1H3,(H,18,20);1-6H2
InChIKeyWVZKZVIXQSIFIZ-UHFFFAOYSA-N
XLogP5.60
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.50
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclohexane;N-ethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine?
The IUPAC name of cyclohexane;N-ethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine (CID 156844626) is cyclohexane;N-ethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine.
What is the SMILES notation for cyclohexane;N-ethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine?
The canonical SMILES for cyclohexane;N-ethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine is C1CCCCC1.CCNc1ccc2c(n1)OCc1cc(-n3cccn3)ccc1-2.
What is the InChIKey of cyclohexane;N-ethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine?
The InChIKey is WVZKZVIXQSIFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O.C6H12/c1-2-18-16-7-6-15-14-5-4-13(21-9-3-8-19-21)10-12(14)11-22-17(15)20-16;1-2-4-6-5-3-1/h3-10H,2,11H2,1H3,(H,18,20);1-6H2.
What are the key properties of cyclohexane;N-ethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine?
cyclohexane;N-ethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine has a molecular weight of 376.50 g/mol, XLogP of 5.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane;N-ethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine is sourced from PubChem (CID 156844626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).