N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[4-[1-(6-methoxypyridazin-4-yl)pyrazol-3-yl]-3-oxomorpholin-2-yl]propanamide

C22H22N8O6 — CID 90320196

IUPACN-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[4-[1-(6-methoxypyridazin-4-yl)pyrazol-3-yl]-3-oxomorpholin-2-yl]propanamide
SMILESCOc1cc(-n2ccc(N3CCOC(C(C)(O)C(=O)Nc4ccc5c(N)noc5c4)C3=O)n2)cnn1
InChIInChI=1S/C22H22N8O6/c1-22(33,21(32)25-12-3-4-14-15(9-12)36-28-19(14)23)18-20(31)29(7-8-35-18)16-5-6-30(27-16)13-10-17(34-2)26-24-11-13/h3-6,9-11,18,33H,7-8H2,1-2H3,(H2,23,28)(H,25,32)
InChIKeySONCPEAVWALVGV-UHFFFAOYSA-N
MW494.47 g/mol
LogP0.52
Rot. Bonds6

About N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[4-[1-(6-methoxypyridazin-4-yl)pyrazol-3-yl]-3-oxomorpholin-2-yl]propanamide

N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[4-[1-(6-methoxypyridazin-4-yl)pyrazol-3-yl]-3-oxomorpholin-2-yl]propanamide (PubChem CID 90320196) has the molecular formula C22H22N8O6 and a molecular weight of 494.47 g/mol. Its IUPAC name is N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[4-[1-(6-methoxypyridazin-4-yl)pyrazol-3-yl]-3-oxomorpholin-2-yl]propanamide.

Molecular Properties

Compound NameN-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[4-[1-(6-methoxypyridazin-4-yl)pyrazol-3-yl]-3-oxomorpholin-2-yl]propanamide
PubChem CID90320196
Molecular FormulaC22H22N8O6
Molecular Weight494.47 g/mol
Exact Mass494.17
IUPAC NameN-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[4-[1-(6-methoxypyridazin-4-yl)pyrazol-3-yl]-3-oxomorpholin-2-yl]propanamide
SMILESCOc1cc(-n2ccc(N3CCOC(C(C)(O)C(=O)Nc4ccc5c(N)noc5c4)C3=O)n2)cnn1
InChIInChI=1S/C22H22N8O6/c1-22(33,21(32)25-12-3-4-14-15(9-12)36-28-19(14)23)18-20(31)29(7-8-35-18)16-5-6-30(27-16)13-10-17(34-2)26-24-11-13/h3-6,9-11,18,33H,7-8H2,1-2H3,(H2,23,28)(H,25,32)
InChIKeySONCPEAVWALVGV-UHFFFAOYSA-N
XLogP0.52
TPSA183.75 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.47
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Related Compounds

N-(3-amino-1,2-benzoxazol-6-yl)-2-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide
CID 118496437
N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-4-[1-(2-methylpyrimidin-4-yl)pyrazol-3-yl]-3-oxomorpholin-2-yl]propanamide
CID 140697777
N-(3-amino-1,2-benzoxazol-6-yl)-2-[(2R)-4-[1-[2-(dimethylamino)pyrimidin-4-yl]pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide
CID 140697692
N-(3-amino-4-fluoro-1,2-benzoxazol-6-yl)-2-[4-[1-[6-(azetidin-1-yl)pyridazin-4-yl]pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide
CID 90319885
N-(3-amino-1,2-benzoxazol-6-yl)-2-[(2R)-4-[1-(6-cyanopyridazin-4-yl)-5-methylpyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide
CID 90328561
N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-2-methyl-3-oxo-4-[1-[6-(trideuteriomethoxy)pyridazin-4-yl]pyrazol-3-yl]morpholin-2-yl]acetamide
CID 140697655
N-(3-amino-4-fluoro-1,2-benzoxazol-6-yl)-2-hydroxy-2-[4-[1-(2-methoxypyrimidin-4-yl)pyrazol-3-yl]-3-oxomorpholin-2-yl]propanamide
CID 118496464
N-(3-chloro-2-methyl-1H-indol-5-yl)-2-hydroxy-2-[(2R)-4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]-3-oxomorpholin-2-yl]propanamide
CID 90328813
N-(3-amino-4-fluoro-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-3-oxo-4-[1-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-3-yl]morpholin-2-yl]propanamide
CID 140697779
N-(3-amino-1,2-benzoxazol-6-yl)-2-[(2R)-4-[4-chloro-1-(2-cyano-4-pyridinyl)pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide
CID 140697652
2-hydroxy-2-[4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]-3-oxomorpholin-2-yl]propanoic acid
CID 118496465
N-(3-amino-1,2-benzoxazol-6-yl)-2-[(2R)-4-[1-(6-cyanopyridazin-4-yl)pyrazol-3-yl]-2-methyl-3-oxomorpholin-2-yl]-2-hydroxyacetamide
CID 140697689

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[4-[1-(6-methoxypyridazin-4-yl)pyrazol-3-yl]-3-oxomorpholin-2-yl]propanamide?
The IUPAC name of N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[4-[1-(6-methoxypyridazin-4-yl)pyrazol-3-yl]-3-oxomorpholin-2-yl]propanamide (CID 90320196) is N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[4-[1-(6-methoxypyridazin-4-yl)pyrazol-3-yl]-3-oxomorpholin-2-yl]propanamide.
What is the SMILES notation for N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[4-[1-(6-methoxypyridazin-4-yl)pyrazol-3-yl]-3-oxomorpholin-2-yl]propanamide?
The canonical SMILES for N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[4-[1-(6-methoxypyridazin-4-yl)pyrazol-3-yl]-3-oxomorpholin-2-yl]propanamide is COc1cc(-n2ccc(N3CCOC(C(C)(O)C(=O)Nc4ccc5c(N)noc5c4)C3=O)n2)cnn1.
What is the InChIKey of N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[4-[1-(6-methoxypyridazin-4-yl)pyrazol-3-yl]-3-oxomorpholin-2-yl]propanamide?
The InChIKey is SONCPEAVWALVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8O6/c1-22(33,21(32)25-12-3-4-14-15(9-12)36-28-19(14)23)18-20(31)29(7-8-35-18)16-5-6-30(27-16)13-10-17(34-2)26-24-11-13/h3-6,9-11,18,33H,7-8H2,1-2H3,(H2,23,28)(H,25,32).
What are the key properties of N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[4-[1-(6-methoxypyridazin-4-yl)pyrazol-3-yl]-3-oxomorpholin-2-yl]propanamide?
N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[4-[1-(6-methoxypyridazin-4-yl)pyrazol-3-yl]-3-oxomorpholin-2-yl]propanamide has a molecular weight of 494.47 g/mol, XLogP of 0.52, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[4-[1-(6-methoxypyridazin-4-yl)pyrazol-3-yl]-3-oxomorpholin-2-yl]propanamide is sourced from PubChem (CID 90320196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).