N-(9-azabicyclo[3.3.1]nonan-3-yl)-N-ethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine

C25H29N5O — CID 167503035

IUPACN-(9-azabicyclo[3.3.1]nonan-3-yl)-N-ethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine
SMILESCCN(c1ccc2c(n1)OCc1cc(-n3cccn3)ccc1-2)C1CC2CCCC(C1)N2
InChIInChI=1S/C25H29N5O/c1-2-29(21-14-18-5-3-6-19(15-21)27-18)24-10-9-23-22-8-7-20(30-12-4-11-26-30)13-17(22)16-31-25(23)28-24/h4,7-13,18-19,21,27H,2-3,5-6,14-16H2,1H3
InChIKeyRRAZRANJKROMIN-UHFFFAOYSA-N
MW415.54 g/mol
LogP4.33
Rot. Bonds4

About N-(9-azabicyclo[3.3.1]nonan-3-yl)-N-ethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine

N-(9-azabicyclo[3.3.1]nonan-3-yl)-N-ethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine (PubChem CID 167503035) has the molecular formula C25H29N5O and a molecular weight of 415.54 g/mol. Its IUPAC name is N-(9-azabicyclo[3.3.1]nonan-3-yl)-N-ethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine.

Molecular Properties

Compound NameN-(9-azabicyclo[3.3.1]nonan-3-yl)-N-ethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine
PubChem CID167503035
Molecular FormulaC25H29N5O
Molecular Weight415.54 g/mol
Exact Mass415.24
IUPAC NameN-(9-azabicyclo[3.3.1]nonan-3-yl)-N-ethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine
SMILESCCN(c1ccc2c(n1)OCc1cc(-n3cccn3)ccc1-2)C1CC2CCCC(C1)N2
InChIInChI=1S/C25H29N5O/c1-2-29(21-14-18-5-3-6-19(15-21)27-18)24-10-9-23-22-8-7-20(30-12-4-11-26-30)13-17(22)16-31-25(23)28-24/h4,7-13,18-19,21,27H,2-3,5-6,14-16H2,1H3
InChIKeyRRAZRANJKROMIN-UHFFFAOYSA-N
XLogP4.33
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(9-azabicyclo[3.3.1]nonan-3-yl)-N-ethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine?
The IUPAC name of N-(9-azabicyclo[3.3.1]nonan-3-yl)-N-ethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine (CID 167503035) is N-(9-azabicyclo[3.3.1]nonan-3-yl)-N-ethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine.
What is the SMILES notation for N-(9-azabicyclo[3.3.1]nonan-3-yl)-N-ethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine?
The canonical SMILES for N-(9-azabicyclo[3.3.1]nonan-3-yl)-N-ethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine is CCN(c1ccc2c(n1)OCc1cc(-n3cccn3)ccc1-2)C1CC2CCCC(C1)N2.
What is the InChIKey of N-(9-azabicyclo[3.3.1]nonan-3-yl)-N-ethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine?
The InChIKey is RRAZRANJKROMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O/c1-2-29(21-14-18-5-3-6-19(15-21)27-18)24-10-9-23-22-8-7-20(30-12-4-11-26-30)13-17(22)16-31-25(23)28-24/h4,7-13,18-19,21,27H,2-3,5-6,14-16H2,1H3.
What are the key properties of N-(9-azabicyclo[3.3.1]nonan-3-yl)-N-ethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine?
N-(9-azabicyclo[3.3.1]nonan-3-yl)-N-ethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine has a molecular weight of 415.54 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9-azabicyclo[3.3.1]nonan-3-yl)-N-ethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine is sourced from PubChem (CID 167503035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).