cis-(1S,3R)-3-[(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)oxy]cycloheptan-1-amine

C22H24N4O2 — CID 156844792

IUPACcis-(1S,3R)-3-[(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)oxy]cycloheptan-1-amine
SMILESN[C@H]1CCCC[C@@H](Oc2ccc3c(n2)OCc2cc(-n4cccn4)ccc2-3)C1
InChIInChI=1S/C22H24N4O2/c23-16-4-1-2-5-18(13-16)28-21-9-8-20-19-7-6-17(26-11-3-10-24-26)12-15(19)14-27-22(20)25-21/h3,6-12,16,18H,1-2,4-5,13-14,23H2/t16-,18+/m0/s1
InChIKeyGFVSTMIXFSXUNB-FUHWJXTLSA-N
MW376.46 g/mol
LogP3.87
Rot. Bonds3

About cis-(1S,3R)-3-[(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)oxy]cycloheptan-1-amine

cis-(1S,3R)-3-[(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)oxy]cycloheptan-1-amine (PubChem CID 156844792) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is cis-(1S,3R)-3-[(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)oxy]cycloheptan-1-amine.

Molecular Properties

Compound Namecis-(1S,3R)-3-[(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)oxy]cycloheptan-1-amine
PubChem CID156844792
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Namecis-(1S,3R)-3-[(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)oxy]cycloheptan-1-amine
SMILESN[C@H]1CCCC[C@@H](Oc2ccc3c(n2)OCc2cc(-n4cccn4)ccc2-3)C1
InChIInChI=1S/C22H24N4O2/c23-16-4-1-2-5-18(13-16)28-21-9-8-20-19-7-6-17(26-11-3-10-24-26)12-15(19)14-27-22(20)25-21/h3,6-12,16,18H,1-2,4-5,13-14,23H2/t16-,18+/m0/s1
InChIKeyGFVSTMIXFSXUNB-FUHWJXTLSA-N
XLogP3.87
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)oxy]cycloheptan-1-amine?
The IUPAC name of cis-(1S,3R)-3-[(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)oxy]cycloheptan-1-amine (CID 156844792) is cis-(1S,3R)-3-[(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)oxy]cycloheptan-1-amine.
What is the SMILES notation for cis-(1S,3R)-3-[(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)oxy]cycloheptan-1-amine?
The canonical SMILES for cis-(1S,3R)-3-[(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)oxy]cycloheptan-1-amine is N[C@H]1CCCC[C@@H](Oc2ccc3c(n2)OCc2cc(-n4cccn4)ccc2-3)C1.
What is the InChIKey of cis-(1S,3R)-3-[(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)oxy]cycloheptan-1-amine?
The InChIKey is GFVSTMIXFSXUNB-FUHWJXTLSA-N. The full InChI is InChI=1S/C22H24N4O2/c23-16-4-1-2-5-18(13-16)28-21-9-8-20-19-7-6-17(26-11-3-10-24-26)12-15(19)14-27-22(20)25-21/h3,6-12,16,18H,1-2,4-5,13-14,23H2/t16-,18+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)oxy]cycloheptan-1-amine?
cis-(1S,3R)-3-[(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)oxy]cycloheptan-1-amine has a molecular weight of 376.46 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)oxy]cycloheptan-1-amine is sourced from PubChem (CID 156844792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).