(4S,9aR)-8-[1-(4-methoxyphenyl)piperidin-4-yl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine

C22H35N3O2 — CID 155917775

IUPAC(4S,9aR)-8-[1-(4-methoxyphenyl)piperidin-4-yl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
SMILESCCC[C@H]1COC[C@H]2CN(C3CCN(c4ccc(OC)cc4)CC3)CCN12
InChIInChI=1S/C22H35N3O2/c1-3-4-20-16-27-17-21-15-24(13-14-25(20)21)19-9-11-23(12-10-19)18-5-7-22(26-2)8-6-18/h5-8,19-21H,3-4,9-17H2,1-2H3/t20-,21+/m0/s1
InChIKeyRMZKSYVHNGEEQF-LEWJYISDSA-N
MW373.54 g/mol
LogP2.85
Rot. Bonds5

About (4S,9aR)-8-[1-(4-methoxyphenyl)piperidin-4-yl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine

(4S,9aR)-8-[1-(4-methoxyphenyl)piperidin-4-yl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine (PubChem CID 155917775) has the molecular formula C22H35N3O2 and a molecular weight of 373.54 g/mol. Its IUPAC name is (4S,9aR)-8-[1-(4-methoxyphenyl)piperidin-4-yl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine.

Molecular Properties

Compound Name(4S,9aR)-8-[1-(4-methoxyphenyl)piperidin-4-yl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
PubChem CID155917775
Molecular FormulaC22H35N3O2
Molecular Weight373.54 g/mol
Exact Mass373.27
IUPAC Name(4S,9aR)-8-[1-(4-methoxyphenyl)piperidin-4-yl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
SMILESCCC[C@H]1COC[C@H]2CN(C3CCN(c4ccc(OC)cc4)CC3)CCN12
InChIInChI=1S/C22H35N3O2/c1-3-4-20-16-27-17-21-15-24(13-14-25(20)21)19-9-11-23(12-10-19)18-5-7-22(26-2)8-6-18/h5-8,19-21H,3-4,9-17H2,1-2H3/t20-,21+/m0/s1
InChIKeyRMZKSYVHNGEEQF-LEWJYISDSA-N
XLogP2.85
TPSA28.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze (4S,9aR)-8-[1-(4-methoxyphenyl)piperidin-4-yl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine with MolForge

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Related Compounds

(4S,9aR)-8-[1-(2-fluorophenyl)piperidin-4-yl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 155915477
1-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(4-methoxyphenyl)ethanone
CID 134697866
(4S,9aR)-8-(5-methoxypyrimidin-2-yl)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 154823296
ethyl 4-[(3R)-1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]piperazine-1-carboxylate
CID 29214380
1-[1-(4-methoxyphenyl)piperidin-4-yl]ethanamine
CID 139509898
(1R,5S)-6-(2-methoxyethyl)-3-[1-(4-methoxyphenyl)piperidin-4-yl]-3,6-diazabicyclo[3.2.2]nonane
CID 133117439
1-(4-methoxyphenyl)-4-piperidin-4-ylpiperazine;dihydrochloride
CID 175654296
3-[(3S)-1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 42455315
(1S,5R)-7-[1-(3-methoxyphenyl)piperidin-4-yl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 166620621
(3aS,6aS)-5-[1-(4-methoxyphenyl)piperidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
CID 154567359
1-(4-methoxyphenyl)piperidin-4-amine;hydrochloride
CID 57363410
1-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-phenoxypropan-1-one
CID 134702400

Frequently Asked Questions

What is the IUPAC name of (4S,9aR)-8-[1-(4-methoxyphenyl)piperidin-4-yl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The IUPAC name of (4S,9aR)-8-[1-(4-methoxyphenyl)piperidin-4-yl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine (CID 155917775) is (4S,9aR)-8-[1-(4-methoxyphenyl)piperidin-4-yl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine.
What is the SMILES notation for (4S,9aR)-8-[1-(4-methoxyphenyl)piperidin-4-yl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The canonical SMILES for (4S,9aR)-8-[1-(4-methoxyphenyl)piperidin-4-yl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine is CCC[C@H]1COC[C@H]2CN(C3CCN(c4ccc(OC)cc4)CC3)CCN12.
What is the InChIKey of (4S,9aR)-8-[1-(4-methoxyphenyl)piperidin-4-yl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The InChIKey is RMZKSYVHNGEEQF-LEWJYISDSA-N. The full InChI is InChI=1S/C22H35N3O2/c1-3-4-20-16-27-17-21-15-24(13-14-25(20)21)19-9-11-23(12-10-19)18-5-7-22(26-2)8-6-18/h5-8,19-21H,3-4,9-17H2,1-2H3/t20-,21+/m0/s1.
What are the key properties of (4S,9aR)-8-[1-(4-methoxyphenyl)piperidin-4-yl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
(4S,9aR)-8-[1-(4-methoxyphenyl)piperidin-4-yl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine has a molecular weight of 373.54 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9aR)-8-[1-(4-methoxyphenyl)piperidin-4-yl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine is sourced from PubChem (CID 155917775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).