4-[(4aS,6S,8aR)-8a-(methoxymethyl)-2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine

C20H34N4O4 — CID 133112499

IUPAC4-[(4aS,6S,8aR)-8a-(methoxymethyl)-2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
SMILESCOCc1noc(CN2CC[C@H]3C[C@@H](N4CCOCC4)CC[C@]3(COC)C2)n1
InChIInChI=1S/C20H34N4O4/c1-25-13-18-21-19(28-22-18)12-23-6-4-16-11-17(24-7-9-27-10-8-24)3-5-20(16,14-23)15-26-2/h16-17H,3-15H2,1-2H3/t16-,17-,20+/m0/s1
InChIKeyYFLIBAUGXVKVPZ-ABSDTBQOSA-N
MW394.52 g/mol
LogP1.56
Rot. Bonds7

About 4-[(4aS,6S,8aR)-8a-(methoxymethyl)-2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine

4-[(4aS,6S,8aR)-8a-(methoxymethyl)-2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine (PubChem CID 133112499) has the molecular formula C20H34N4O4 and a molecular weight of 394.52 g/mol. Its IUPAC name is 4-[(4aS,6S,8aR)-8a-(methoxymethyl)-2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine.

Molecular Properties

Compound Name4-[(4aS,6S,8aR)-8a-(methoxymethyl)-2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
PubChem CID133112499
Molecular FormulaC20H34N4O4
Molecular Weight394.52 g/mol
Exact Mass394.26
IUPAC Name4-[(4aS,6S,8aR)-8a-(methoxymethyl)-2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
SMILESCOCc1noc(CN2CC[C@H]3C[C@@H](N4CCOCC4)CC[C@]3(COC)C2)n1
InChIInChI=1S/C20H34N4O4/c1-25-13-18-21-19(28-22-18)12-23-6-4-16-11-17(24-7-9-27-10-8-24)3-5-20(16,14-23)15-26-2/h16-17H,3-15H2,1-2H3/t16-,17-,20+/m0/s1
InChIKeyYFLIBAUGXVKVPZ-ABSDTBQOSA-N
XLogP1.56
TPSA73.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[(4aS,6S,8aR)-8a-(methoxymethyl)-2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine with MolForge

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Related Compounds

4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
CID 72894564
4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
CID 72921235
4-[(4aR,6R,8aS)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
CID 72878607
4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-(thiophen-3-ylmethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
CID 56899919
4-[(4aS,6S,8aR)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
CID 133125395
4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-[(2-methylphenyl)methyl]-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
CID 56890516
4-[(4aS,6S,8aR)-2-[(1-ethylpyrazol-4-yl)methyl]-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
CID 133110483
4-[[8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]methyl]-2,1,3-benzoxadiazole
CID 156605828
4-[(4aR,6R,8aS)-2-[3-(4-fluorophenyl)prop-2-enyl]-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
CID 91940051
4-[(4aS,6S,8aR)-8a-(methoxymethyl)-2-(6-methylpyridazin-3-yl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
CID 133128451
1-[(4aR,6R,8aS)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-2-(azepan-1-yl)ethanone
CID 131948512
4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-(6-methoxypyrimidin-4-yl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
CID 72902890

Frequently Asked Questions

What is the IUPAC name of 4-[(4aS,6S,8aR)-8a-(methoxymethyl)-2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine?
The IUPAC name of 4-[(4aS,6S,8aR)-8a-(methoxymethyl)-2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine (CID 133112499) is 4-[(4aS,6S,8aR)-8a-(methoxymethyl)-2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine.
What is the SMILES notation for 4-[(4aS,6S,8aR)-8a-(methoxymethyl)-2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine?
The canonical SMILES for 4-[(4aS,6S,8aR)-8a-(methoxymethyl)-2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine is COCc1noc(CN2CC[C@H]3C[C@@H](N4CCOCC4)CC[C@]3(COC)C2)n1.
What is the InChIKey of 4-[(4aS,6S,8aR)-8a-(methoxymethyl)-2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine?
The InChIKey is YFLIBAUGXVKVPZ-ABSDTBQOSA-N. The full InChI is InChI=1S/C20H34N4O4/c1-25-13-18-21-19(28-22-18)12-23-6-4-16-11-17(24-7-9-27-10-8-24)3-5-20(16,14-23)15-26-2/h16-17H,3-15H2,1-2H3/t16-,17-,20+/m0/s1.
What are the key properties of 4-[(4aS,6S,8aR)-8a-(methoxymethyl)-2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine?
4-[(4aS,6S,8aR)-8a-(methoxymethyl)-2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine has a molecular weight of 394.52 g/mol, XLogP of 1.56, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aS,6S,8aR)-8a-(methoxymethyl)-2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine is sourced from PubChem (CID 133112499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).