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

C24H30N4O — CID 156844573

IUPACcycloheptane;N,N-dimethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine
SMILESC1CCCCCC1.CN(C)c1ccc2c(n1)OCc1cc(-n3cccn3)ccc1-2
InChIInChI=1S/C17H16N4O.C7H14/c1-20(2)16-7-6-15-14-5-4-13(21-9-3-8-18-21)10-12(14)11-22-17(15)19-16;1-2-4-6-7-5-3-1/h3-10H,11H2,1-2H3;1-7H2
InChIKeyKGRCOMYXHFJUHD-UHFFFAOYSA-N
MW390.53 g/mol
LogP5.62
Rot. Bonds2

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

cycloheptane;N,N-dimethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine (PubChem CID 156844573) has the molecular formula C24H30N4O and a molecular weight of 390.53 g/mol. Its IUPAC name is cycloheptane;N,N-dimethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine.

Molecular Properties

Compound Namecycloheptane;N,N-dimethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine
PubChem CID156844573
Molecular FormulaC24H30N4O
Molecular Weight390.53 g/mol
Exact Mass390.24
IUPAC Namecycloheptane;N,N-dimethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine
SMILESC1CCCCCC1.CN(C)c1ccc2c(n1)OCc1cc(-n3cccn3)ccc1-2
InChIInChI=1S/C17H16N4O.C7H14/c1-20(2)16-7-6-15-14-5-4-13(21-9-3-8-18-21)10-12(14)11-22-17(15)19-16;1-2-4-6-7-5-3-1/h3-10H,11H2,1-2H3;1-7H2
InChIKeyKGRCOMYXHFJUHD-UHFFFAOYSA-N
XLogP5.62
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.53
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cycloheptane;N,N-dimethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine?
The IUPAC name of cycloheptane;N,N-dimethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine (CID 156844573) is cycloheptane;N,N-dimethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine.
What is the SMILES notation for cycloheptane;N,N-dimethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine?
The canonical SMILES for cycloheptane;N,N-dimethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine is C1CCCCCC1.CN(C)c1ccc2c(n1)OCc1cc(-n3cccn3)ccc1-2.
What is the InChIKey of cycloheptane;N,N-dimethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine?
The InChIKey is KGRCOMYXHFJUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O.C7H14/c1-20(2)16-7-6-15-14-5-4-13(21-9-3-8-18-21)10-12(14)11-22-17(15)19-16;1-2-4-6-7-5-3-1/h3-10H,11H2,1-2H3;1-7H2.
What are the key properties of cycloheptane;N,N-dimethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine?
cycloheptane;N,N-dimethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine has a molecular weight of 390.53 g/mol, XLogP of 5.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptane;N,N-dimethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine is sourced from PubChem (CID 156844573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).