[(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

C15H24N4O3 — CID 98896974

IUPAC[(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
SMILESCOCCN1CCO[C@H]2CCN(C(=O)c3ccn(C)n3)C[C@@H]21
InChIInChI=1S/C15H24N4O3/c1-17-5-3-12(16-17)15(20)19-6-4-14-13(11-19)18(7-9-21-2)8-10-22-14/h3,5,13-14H,4,6-11H2,1-2H3/t13-,14-/m0/s1
InChIKeyRODDXFCHMWKLIK-KBPBESRZSA-N
MW308.38 g/mol
LogP-0.02
Rot. Bonds4

About [(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

[(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 (PubChem CID 98896974) has the molecular formula C15H24N4O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID98896974
Molecular FormulaC15H24N4O3
Molecular Weight308.38 g/mol
Exact Mass308.18
IUPAC Name[(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
SMILESCOCCN1CCO[C@H]2CCN(C(=O)c3ccn(C)n3)C[C@@H]21
InChIInChI=1S/C15H24N4O3/c1-17-5-3-12(16-17)15(20)19-6-4-14-13(11-19)18(7-9-21-2)8-10-22-14/h3,5,13-14H,4,6-11H2,1-2H3/t13-,14-/m0/s1
InChIKeyRODDXFCHMWKLIK-KBPBESRZSA-N
XLogP-0.02
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Related Compounds

[(4aR,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-methylpyrazol-3-yl)methanone
CID 124813293
[(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]-(oxan-4-yl)methanone
CID 98896809
[(4aS,7aR)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-phenylmethanone
CID 124798189
[(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
1-[(4aS,8aS)-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-3-methylsulfonylpropan-1-one
CID 131686503
[(4aS,8aS)-4-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-methylimidazol-4-yl)methanone
CID 98895616
[3-(chloromethyl)pyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 103122422
(3-methylazetidin-1-yl)-(1-methylpyrazol-3-yl)methanone
CID 123809651
[(4aS,8aS)-4-(cyclopropylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-methylimidazol-4-yl)methanone
CID 98897595
[(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-hydroxyethoxy)piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 103899127

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COCCN1CCO[C@H]2CCN(C(=O)c3ccn(C)n3)C[C@@H]21.
What is the InChIKey of [(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?
The InChIKey is RODDXFCHMWKLIK-KBPBESRZSA-N. The full InChI is InChI=1S/C15H24N4O3/c1-17-5-3-12(16-17)15(20)19-6-4-14-13(11-19)18(7-9-21-2)8-10-22-14/h3,5,13-14H,4,6-11H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 308.38 g/mol, XLogP of -0.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 98896974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).