[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[6-(1,2,4-triazol-4-yl)-2-pyridinyl]methanone

C16H19N5O3 — CID 172897037

IUPAC[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[6-(1,2,4-triazol-4-yl)-2-pyridinyl]methanone
SMILESO=C(c1cccc(-n2cnnc2)n1)N1CCO[C@H]2C[C@H](CO)C[C@@H]21
InChIInChI=1S/C16H19N5O3/c22-8-11-6-13-14(7-11)24-5-4-21(13)16(23)12-2-1-3-15(19-12)20-9-17-18-10-20/h1-3,9-11,13-14,22H,4-8H2/t11-,13+,14+/m1/s1
InChIKeyPYGXUASJFJEADP-XBFCOCLRSA-N
MW329.36 g/mol
LogP0.27
Rot. Bonds3

About [(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[6-(1,2,4-triazol-4-yl)-2-pyridinyl]methanone

[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[6-(1,2,4-triazol-4-yl)-2-pyridinyl]methanone (PubChem CID 172897037) has the molecular formula C16H19N5O3 and a molecular weight of 329.36 g/mol. Its IUPAC name is [(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[6-(1,2,4-triazol-4-yl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[6-(1,2,4-triazol-4-yl)-2-pyridinyl]methanone
PubChem CID172897037
Molecular FormulaC16H19N5O3
Molecular Weight329.36 g/mol
Exact Mass329.15
IUPAC Name[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[6-(1,2,4-triazol-4-yl)-2-pyridinyl]methanone
SMILESO=C(c1cccc(-n2cnnc2)n1)N1CCO[C@H]2C[C@H](CO)C[C@@H]21
InChIInChI=1S/C16H19N5O3/c22-8-11-6-13-14(7-11)24-5-4-21(13)16(23)12-2-1-3-15(19-12)20-9-17-18-10-20/h1-3,9-11,13-14,22H,4-8H2/t11-,13+,14+/m1/s1
InChIKeyPYGXUASJFJEADP-XBFCOCLRSA-N
XLogP0.27
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[6-(1,2,4-triazol-4-yl)-2-pyridinyl]methanone with MolForge

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Related Compounds

[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-([1,2,4]triazolo[4,3-a]pyridin-8-yl)methanone
CID 172896904
[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone
CID 155502101
[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone
CID 154563691
[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
CID 154563965
[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)methanone
CID 154569056
[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 172896627
[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone
CID 154564374
[(4aS,6R,7aR)-6-(pyridin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridin-2-ylmethanone
CID 124790230
3-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 154570242
1-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
CID 154567204
[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone
CID 154569432
[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-phenylmethoxyphenyl)methanone
CID 154563997

Frequently Asked Questions

What is the IUPAC name of [(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[6-(1,2,4-triazol-4-yl)-2-pyridinyl]methanone?
The IUPAC name of [(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[6-(1,2,4-triazol-4-yl)-2-pyridinyl]methanone (CID 172897037) is [(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[6-(1,2,4-triazol-4-yl)-2-pyridinyl]methanone.
What is the SMILES notation for [(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[6-(1,2,4-triazol-4-yl)-2-pyridinyl]methanone?
The canonical SMILES for [(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[6-(1,2,4-triazol-4-yl)-2-pyridinyl]methanone is O=C(c1cccc(-n2cnnc2)n1)N1CCO[C@H]2C[C@H](CO)C[C@@H]21.
What is the InChIKey of [(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[6-(1,2,4-triazol-4-yl)-2-pyridinyl]methanone?
The InChIKey is PYGXUASJFJEADP-XBFCOCLRSA-N. The full InChI is InChI=1S/C16H19N5O3/c22-8-11-6-13-14(7-11)24-5-4-21(13)16(23)12-2-1-3-15(19-12)20-9-17-18-10-20/h1-3,9-11,13-14,22H,4-8H2/t11-,13+,14+/m1/s1.
What are the key properties of [(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[6-(1,2,4-triazol-4-yl)-2-pyridinyl]methanone?
[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[6-(1,2,4-triazol-4-yl)-2-pyridinyl]methanone has a molecular weight of 329.36 g/mol, XLogP of 0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[6-(1,2,4-triazol-4-yl)-2-pyridinyl]methanone is sourced from PubChem (CID 172897037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).