1-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-pyridin-4-ylpropan-1-one

C18H27N3O2 — CID 134696558

IUPAC1-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-pyridin-4-ylpropan-1-one
SMILESCCC[C@H]1COC[C@H]2CN(C(=O)CCc3ccncc3)CCN12
InChIInChI=1S/C18H27N3O2/c1-2-3-16-13-23-14-17-12-20(10-11-21(16)17)18(22)5-4-15-6-8-19-9-7-15/h6-9,16-17H,2-5,10-14H2,1H3/t16-,17+/m0/s1
InChIKeyFGFHEXRZKFAEMK-DLBZAZTESA-N
MW317.43 g/mol
LogP1.73
Rot. Bonds5

About 1-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-pyridin-4-ylpropan-1-one

1-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-pyridin-4-ylpropan-1-one (PubChem CID 134696558) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 1-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-pyridin-4-ylpropan-1-one.

Molecular Properties

Compound Name1-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-pyridin-4-ylpropan-1-one
PubChem CID134696558
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name1-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-pyridin-4-ylpropan-1-one
SMILESCCC[C@H]1COC[C@H]2CN(C(=O)CCc3ccncc3)CCN12
InChIInChI=1S/C18H27N3O2/c1-2-3-16-13-23-14-17-12-20(10-11-21(16)17)18(22)5-4-15-6-8-19-9-7-15/h6-9,16-17H,2-5,10-14H2,1H3/t16-,17+/m0/s1
InChIKeyFGFHEXRZKFAEMK-DLBZAZTESA-N
XLogP1.73
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-pyridin-4-ylpropan-1-one with MolForge

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Related Compounds

1-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 134702592
[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 134703969
1-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(2-chlorophenoxy)ethanone
CID 134704984
(4S,9aR)-N-(3-chlorophenyl)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxamide
CID 154822925
[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(5-phenyl-1,2-oxazol-4-yl)methanone
CID 134702252
1-(4-amino-3-methylpiperidin-1-yl)-3-pyridin-4-ylpropan-1-one
CID 81487357
1-[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 95303199
1-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one;dihydrochloride
CID 119934303
1-[(3S)-3-hydroxypiperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 107224305
4-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl]-6-methyl-1H-pyridin-2-one
CID 155919043
1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 72864225
1-[4-ethyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 129000463

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-pyridin-4-ylpropan-1-one?
The IUPAC name of 1-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-pyridin-4-ylpropan-1-one (CID 134696558) is 1-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-pyridin-4-ylpropan-1-one.
What is the SMILES notation for 1-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-pyridin-4-ylpropan-1-one?
The canonical SMILES for 1-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-pyridin-4-ylpropan-1-one is CCC[C@H]1COC[C@H]2CN(C(=O)CCc3ccncc3)CCN12.
What is the InChIKey of 1-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-pyridin-4-ylpropan-1-one?
The InChIKey is FGFHEXRZKFAEMK-DLBZAZTESA-N. The full InChI is InChI=1S/C18H27N3O2/c1-2-3-16-13-23-14-17-12-20(10-11-21(16)17)18(22)5-4-15-6-8-19-9-7-15/h6-9,16-17H,2-5,10-14H2,1H3/t16-,17+/m0/s1.
What are the key properties of 1-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-pyridin-4-ylpropan-1-one?
1-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-pyridin-4-ylpropan-1-one has a molecular weight of 317.43 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-pyridin-4-ylpropan-1-one is sourced from PubChem (CID 134696558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).