1-[(4aR,8aR)-6-(5-methyl-1H-pyrazole-3-carbonyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone

C14H20N4O3 — CID 133139400

IUPAC1-[(4aR,8aR)-6-(5-methyl-1H-pyrazole-3-carbonyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone
SMILESCC(=O)N1CCO[C@@H]2CCN(C(=O)c3cc(C)[nH]n3)C[C@H]21
InChIInChI=1S/C14H20N4O3/c1-9-7-11(16-15-9)14(20)17-4-3-13-12(8-17)18(10(2)19)5-6-21-13/h7,12-13H,3-6,8H2,1-2H3,(H,15,16)/t12-,13-/m1/s1
InChIKeyVHKGAMUIFRZHDX-CHWSQXEVSA-N
MW292.34 g/mol
LogP0.18
Rot. Bonds1

About 1-[(4aR,8aR)-6-(5-methyl-1H-pyrazole-3-carbonyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone

1-[(4aR,8aR)-6-(5-methyl-1H-pyrazole-3-carbonyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone (PubChem CID 133139400) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is 1-[(4aR,8aR)-6-(5-methyl-1H-pyrazole-3-carbonyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone.

Molecular Properties

Compound Name1-[(4aR,8aR)-6-(5-methyl-1H-pyrazole-3-carbonyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone
PubChem CID133139400
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name1-[(4aR,8aR)-6-(5-methyl-1H-pyrazole-3-carbonyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone
SMILESCC(=O)N1CCO[C@@H]2CCN(C(=O)c3cc(C)[nH]n3)C[C@H]21
InChIInChI=1S/C14H20N4O3/c1-9-7-11(16-15-9)14(20)17-4-3-13-12(8-17)18(10(2)19)5-6-21-13/h7,12-13H,3-6,8H2,1-2H3,(H,15,16)/t12-,13-/m1/s1
InChIKeyVHKGAMUIFRZHDX-CHWSQXEVSA-N
XLogP0.18
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(4aR,8aR)-6-(5-methyl-1H-pyrazole-3-carbonyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone with MolForge

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Related Compounds

[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 129370154
2-[4-(5-methyl-1H-pyrazole-3-carbonyl)morpholin-2-yl]acetic acid
CID 66421759
1-[(4aR,8aR)-6-(3-fluoropyridine-4-carbonyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone
CID 124799959
(3-aminopiperidin-1-yl)-(5-methyl-1H-pyrazol-3-yl)methanone;hydrochloride
CID 119378378
(5-methyl-1H-pyrazol-3-yl)-[(3R)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 129367196
[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-methyl-1H-pyrazol-3-yl)methanone;hydrochloride
CID 155836066
(5-methyl-1H-pyrazol-3-yl)-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone
CID 119102453
[2-(3-chloro-4-fluorophenyl)morpholin-4-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 146123039
[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 95758908
4-(5-propyl-1H-pyrazole-3-carbonyl)morpholine-2-carboxylic acid
CID 119239685
4-[[1-(5-methyl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 70764751
4-[[(3R)-1-(5-methyl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95889323

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aR)-6-(5-methyl-1H-pyrazole-3-carbonyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone?
The IUPAC name of 1-[(4aR,8aR)-6-(5-methyl-1H-pyrazole-3-carbonyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone (CID 133139400) is 1-[(4aR,8aR)-6-(5-methyl-1H-pyrazole-3-carbonyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone.
What is the SMILES notation for 1-[(4aR,8aR)-6-(5-methyl-1H-pyrazole-3-carbonyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone?
The canonical SMILES for 1-[(4aR,8aR)-6-(5-methyl-1H-pyrazole-3-carbonyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone is CC(=O)N1CCO[C@@H]2CCN(C(=O)c3cc(C)[nH]n3)C[C@H]21.
What is the InChIKey of 1-[(4aR,8aR)-6-(5-methyl-1H-pyrazole-3-carbonyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone?
The InChIKey is VHKGAMUIFRZHDX-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-9-7-11(16-15-9)14(20)17-4-3-13-12(8-17)18(10(2)19)5-6-21-13/h7,12-13H,3-6,8H2,1-2H3,(H,15,16)/t12-,13-/m1/s1.
What are the key properties of 1-[(4aR,8aR)-6-(5-methyl-1H-pyrazole-3-carbonyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone?
1-[(4aR,8aR)-6-(5-methyl-1H-pyrazole-3-carbonyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone has a molecular weight of 292.34 g/mol, XLogP of 0.18, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aR)-6-(5-methyl-1H-pyrazole-3-carbonyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone is sourced from PubChem (CID 133139400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).