N-(8-azabicyclo[3.2.1]octan-3-yl)-N-ethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine

C24H27N5O — CID 167502903

IUPACN-(8-azabicyclo[3.2.1]octan-3-yl)-N-ethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine
SMILESCCN(c1ccc2c(n1)OCc1cc(-n3cccn3)ccc1-2)C1CC2CCC(C1)N2
InChIInChI=1S/C24H27N5O/c1-2-28(20-13-17-4-5-18(14-20)26-17)23-9-8-22-21-7-6-19(29-11-3-10-25-29)12-16(21)15-30-24(22)27-23/h3,6-12,17-18,20,26H,2,4-5,13-15H2,1H3
InChIKeyJIPVKNQAGURFTR-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.94
Rot. Bonds4

About N-(8-azabicyclo[3.2.1]octan-3-yl)-N-ethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine

N-(8-azabicyclo[3.2.1]octan-3-yl)-N-ethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine (PubChem CID 167502903) has the molecular formula C24H27N5O and a molecular weight of 401.51 g/mol. Its IUPAC name is N-(8-azabicyclo[3.2.1]octan-3-yl)-N-ethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine.

Molecular Properties

Compound NameN-(8-azabicyclo[3.2.1]octan-3-yl)-N-ethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine
PubChem CID167502903
Molecular FormulaC24H27N5O
Molecular Weight401.51 g/mol
Exact Mass401.22
IUPAC NameN-(8-azabicyclo[3.2.1]octan-3-yl)-N-ethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine
SMILESCCN(c1ccc2c(n1)OCc1cc(-n3cccn3)ccc1-2)C1CC2CCC(C1)N2
InChIInChI=1S/C24H27N5O/c1-2-28(20-13-17-4-5-18(14-20)26-17)23-9-8-22-21-7-6-19(29-11-3-10-25-29)12-16(21)15-30-24(22)27-23/h3,6-12,17-18,20,26H,2,4-5,13-15H2,1H3
InChIKeyJIPVKNQAGURFTR-UHFFFAOYSA-N
XLogP3.94
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-N-ethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine?
The IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-N-ethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine (CID 167502903) is N-(8-azabicyclo[3.2.1]octan-3-yl)-N-ethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine.
What is the SMILES notation for N-(8-azabicyclo[3.2.1]octan-3-yl)-N-ethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine?
The canonical SMILES for N-(8-azabicyclo[3.2.1]octan-3-yl)-N-ethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine is CCN(c1ccc2c(n1)OCc1cc(-n3cccn3)ccc1-2)C1CC2CCC(C1)N2.
What is the InChIKey of N-(8-azabicyclo[3.2.1]octan-3-yl)-N-ethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine?
The InChIKey is JIPVKNQAGURFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O/c1-2-28(20-13-17-4-5-18(14-20)26-17)23-9-8-22-21-7-6-19(29-11-3-10-25-29)12-16(21)15-30-24(22)27-23/h3,6-12,17-18,20,26H,2,4-5,13-15H2,1H3.
What are the key properties of N-(8-azabicyclo[3.2.1]octan-3-yl)-N-ethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine?
N-(8-azabicyclo[3.2.1]octan-3-yl)-N-ethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine has a molecular weight of 401.51 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-azabicyclo[3.2.1]octan-3-yl)-N-ethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine is sourced from PubChem (CID 167502903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).