[(4aR,7aS)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-methylpyrazol-3-yl)methanone

C14H22N4O3 — CID 131687580

IUPAC[(4aR,7aS)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCOCCN1CCO[C@H]2CN(C(=O)c3ccnn3C)C[C@H]21
InChIInChI=1S/C14H22N4O3/c1-16-11(3-4-15-16)14(19)18-9-12-13(10-18)21-8-6-17(12)5-7-20-2/h3-4,12-13H,5-10H2,1-2H3/t12-,13+/m1/s1
InChIKeyRKBSBTVGICRBAC-OLZOCXBDSA-N
MW294.35 g/mol
LogP-0.41
Rot. Bonds4

About [(4aR,7aS)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-methylpyrazol-3-yl)methanone

[(4aR,7aS)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-methylpyrazol-3-yl)methanone (PubChem CID 131687580) has the molecular formula C14H22N4O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is [(4aR,7aS)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(4aR,7aS)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-methylpyrazol-3-yl)methanone
PubChem CID131687580
Molecular FormulaC14H22N4O3
Molecular Weight294.35 g/mol
Exact Mass294.17
IUPAC Name[(4aR,7aS)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCOCCN1CCO[C@H]2CN(C(=O)c3ccnn3C)C[C@H]21
InChIInChI=1S/C14H22N4O3/c1-16-11(3-4-15-16)14(19)18-9-12-13(10-18)21-8-6-17(12)5-7-20-2/h3-4,12-13H,5-10H2,1-2H3/t12-,13+/m1/s1
InChIKeyRKBSBTVGICRBAC-OLZOCXBDSA-N
XLogP-0.41
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 5-0.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(4aR,7aS)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-methylpyrazol-3-yl)methanone with MolForge

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Related Compounds

[(4aS,7aR)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-phenylmethanone
CID 124798189
[(4aS,8aS)-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-methylimidazol-4-yl)methanone
CID 98895145
[(4aS,8aS)-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-methylpyrazol-3-yl)methanone
CID 98896974
[(4aR,7aS)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 127023077
[(4aS,7aS)-4-(3-methoxypropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1,3-oxazol-5-yl)methanone
CID 155858247
[4-(2-methoxyethoxy)piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 91918286
[(5aS,8aS)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(2-methylpyrazol-3-yl)methanone
CID 131680394
[(4aS,8aS)-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(oxan-4-yl)methanone
CID 98896809
[2-(1-aminoethyl)morpholin-4-yl]-(2-methylpyrazol-3-yl)methanone
CID 81485227
N'-hydroxy-4-(2-methylpyrazole-3-carbonyl)morpholine-2-carboximidamide
CID 79680892
(3-methoxy-1,2-oxazol-5-yl)-[4-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone
CID 155872514
1-[(4aS,7aS)-4-(3-methoxypropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-ethylsulfanylethanone
CID 155878520

Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-methylpyrazol-3-yl)methanone?
The IUPAC name of [(4aR,7aS)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-methylpyrazol-3-yl)methanone (CID 131687580) is [(4aR,7aS)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [(4aR,7aS)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-methylpyrazol-3-yl)methanone?
The canonical SMILES for [(4aR,7aS)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-methylpyrazol-3-yl)methanone is COCCN1CCO[C@H]2CN(C(=O)c3ccnn3C)C[C@H]21.
What is the InChIKey of [(4aR,7aS)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-methylpyrazol-3-yl)methanone?
The InChIKey is RKBSBTVGICRBAC-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-16-11(3-4-15-16)14(19)18-9-12-13(10-18)21-8-6-17(12)5-7-20-2/h3-4,12-13H,5-10H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of [(4aR,7aS)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-methylpyrazol-3-yl)methanone?
[(4aR,7aS)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-methylpyrazol-3-yl)methanone has a molecular weight of 294.35 g/mol, XLogP of -0.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 131687580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).