N-methyl-8-[1-(oxan-2-yl)pyrazol-4-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-6H-isochromeno[3,4-b]pyrazin-3-amine

C29H38N6O2 — CID 166173768

IUPACN-methyl-8-[1-(oxan-2-yl)pyrazol-4-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-6H-isochromeno[3,4-b]pyrazin-3-amine
SMILESCN(c1cnc2c(n1)OCc1cc(-c3cnn(C4CCCCO4)c3)ccc1-2)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C29H38N6O2/c1-28(2)13-22(14-29(3,4)33-28)34(5)24-16-30-26-23-10-9-19(12-20(23)18-37-27(26)32-24)21-15-31-35(17-21)25-8-6-7-11-36-25/h9-10,12,15-17,22,25,33H,6-8,11,13-14,18H2,1-5H3
InChIKeyBGEXIQNBLCOYFI-UHFFFAOYSA-N
MW502.66 g/mol
LogP5.34
Rot. Bonds4

About N-methyl-8-[1-(oxan-2-yl)pyrazol-4-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-6H-isochromeno[3,4-b]pyrazin-3-amine

N-methyl-8-[1-(oxan-2-yl)pyrazol-4-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-6H-isochromeno[3,4-b]pyrazin-3-amine (PubChem CID 166173768) has the molecular formula C29H38N6O2 and a molecular weight of 502.66 g/mol. Its IUPAC name is N-methyl-8-[1-(oxan-2-yl)pyrazol-4-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-6H-isochromeno[3,4-b]pyrazin-3-amine.

Molecular Properties

Compound NameN-methyl-8-[1-(oxan-2-yl)pyrazol-4-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-6H-isochromeno[3,4-b]pyrazin-3-amine
PubChem CID166173768
Molecular FormulaC29H38N6O2
Molecular Weight502.66 g/mol
Exact Mass502.31
IUPAC NameN-methyl-8-[1-(oxan-2-yl)pyrazol-4-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-6H-isochromeno[3,4-b]pyrazin-3-amine
SMILESCN(c1cnc2c(n1)OCc1cc(-c3cnn(C4CCCCO4)c3)ccc1-2)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C29H38N6O2/c1-28(2)13-22(14-29(3,4)33-28)34(5)24-16-30-26-23-10-9-19(12-20(23)18-37-27(26)32-24)21-15-31-35(17-21)25-8-6-7-11-36-25/h9-10,12,15-17,22,25,33H,6-8,11,13-14,18H2,1-5H3
InChIKeyBGEXIQNBLCOYFI-UHFFFAOYSA-N
XLogP5.34
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.66
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-methyl-8-[1-(oxan-2-yl)pyrazol-4-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-6H-isochromeno[3,4-b]pyrazin-3-amine?
The IUPAC name of N-methyl-8-[1-(oxan-2-yl)pyrazol-4-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-6H-isochromeno[3,4-b]pyrazin-3-amine (CID 166173768) is N-methyl-8-[1-(oxan-2-yl)pyrazol-4-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-6H-isochromeno[3,4-b]pyrazin-3-amine.
What is the SMILES notation for N-methyl-8-[1-(oxan-2-yl)pyrazol-4-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-6H-isochromeno[3,4-b]pyrazin-3-amine?
The canonical SMILES for N-methyl-8-[1-(oxan-2-yl)pyrazol-4-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-6H-isochromeno[3,4-b]pyrazin-3-amine is CN(c1cnc2c(n1)OCc1cc(-c3cnn(C4CCCCO4)c3)ccc1-2)C1CC(C)(C)NC(C)(C)C1.
What is the InChIKey of N-methyl-8-[1-(oxan-2-yl)pyrazol-4-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-6H-isochromeno[3,4-b]pyrazin-3-amine?
The InChIKey is BGEXIQNBLCOYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O2/c1-28(2)13-22(14-29(3,4)33-28)34(5)24-16-30-26-23-10-9-19(12-20(23)18-37-27(26)32-24)21-15-31-35(17-21)25-8-6-7-11-36-25/h9-10,12,15-17,22,25,33H,6-8,11,13-14,18H2,1-5H3.
What are the key properties of N-methyl-8-[1-(oxan-2-yl)pyrazol-4-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-6H-isochromeno[3,4-b]pyrazin-3-amine?
N-methyl-8-[1-(oxan-2-yl)pyrazol-4-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-6H-isochromeno[3,4-b]pyrazin-3-amine has a molecular weight of 502.66 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-8-[1-(oxan-2-yl)pyrazol-4-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-6H-isochromeno[3,4-b]pyrazin-3-amine is sourced from PubChem (CID 166173768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).