(4S,9aR)-8-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine

C20H32N2O3S — CID 155913642

IUPAC(4S,9aR)-8-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
SMILESCCC[C@H]1COC[C@H]2CN(Cc3cc(OC)c(SC)cc3OC)CCN12
InChIInChI=1S/C20H32N2O3S/c1-5-6-16-13-25-14-17-12-21(7-8-22(16)17)11-15-9-19(24-3)20(26-4)10-18(15)23-2/h9-10,16-17H,5-8,11-14H2,1-4H3/t16-,17+/m0/s1
InChIKeyMLTIHPYKYMXOKH-DLBZAZTESA-N
MW380.55 g/mol
LogP3.11
Rot. Bonds7

About (4S,9aR)-8-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine

(4S,9aR)-8-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine (PubChem CID 155913642) has the molecular formula C20H32N2O3S and a molecular weight of 380.55 g/mol. Its IUPAC name is (4S,9aR)-8-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine.

Molecular Properties

Compound Name(4S,9aR)-8-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
PubChem CID155913642
Molecular FormulaC20H32N2O3S
Molecular Weight380.55 g/mol
Exact Mass380.21
IUPAC Name(4S,9aR)-8-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
SMILESCCC[C@H]1COC[C@H]2CN(Cc3cc(OC)c(SC)cc3OC)CCN12
InChIInChI=1S/C20H32N2O3S/c1-5-6-16-13-25-14-17-12-21(7-8-22(16)17)11-15-9-19(24-3)20(26-4)10-18(15)23-2/h9-10,16-17H,5-8,11-14H2,1-4H3/t16-,17+/m0/s1
InChIKeyMLTIHPYKYMXOKH-DLBZAZTESA-N
XLogP3.11
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.55
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4S,9aR)-8-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-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-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 134713615
2-[(3R)-4-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]morpholin-3-yl]-N,N-dimethylacetamide
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(3aR,5R,6R,7aS)-2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172672254
1-[1-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]piperazine
CID 120967616
(4S,9aR)-8-[(2-methoxy-3-pyridinyl)methyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 155909707
1-butan-2-yl-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine
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(3R)-1-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-3-phenylpyrrolidin-3-ol
CID 99962045
1,4-dimethoxy-2,5-bis(methylsulfanyl)benzene
CID 2802745
1-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]piperazine
CID 117454038
(4S)-1-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol
CID 95711954
2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
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(4S,9aR)-4-methyl-8-[(2-phenylphenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 155909122

Frequently Asked Questions

What is the IUPAC name of (4S,9aR)-8-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The IUPAC name of (4S,9aR)-8-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine (CID 155913642) is (4S,9aR)-8-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-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-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The canonical SMILES for (4S,9aR)-8-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-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(Cc3cc(OC)c(SC)cc3OC)CCN12.
What is the InChIKey of (4S,9aR)-8-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The InChIKey is MLTIHPYKYMXOKH-DLBZAZTESA-N. The full InChI is InChI=1S/C20H32N2O3S/c1-5-6-16-13-25-14-17-12-21(7-8-22(16)17)11-15-9-19(24-3)20(26-4)10-18(15)23-2/h9-10,16-17H,5-8,11-14H2,1-4H3/t16-,17+/m0/s1.
What are the key properties of (4S,9aR)-8-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
(4S,9aR)-8-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine has a molecular weight of 380.55 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9aR)-8-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine is sourced from PubChem (CID 155913642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).