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

C21H35N3O2S — CID 133125395

IUPAC4-[(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
SMILESCCc1nc(CN2CC[C@H]3C[C@@H](N4CCOCC4)CC[C@]3(COC)C2)cs1
InChIInChI=1S/C21H35N3O2S/c1-3-20-22-18(14-27-20)13-23-7-5-17-12-19(24-8-10-26-11-9-24)4-6-21(17,15-23)16-25-2/h14,17,19H,3-13,15-16H2,1-2H3/t17-,19-,21+/m0/s1
InChIKeyBEXARIXUXIVQOX-HFSMHLIXSA-N
MW393.60 g/mol
LogP3.04
Rot. Bonds6

About 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

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 (PubChem CID 133125395) has the molecular formula C21H35N3O2S and a molecular weight of 393.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID133125395
Molecular FormulaC21H35N3O2S
Molecular Weight393.60 g/mol
Exact Mass393.24
IUPAC Name4-[(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
SMILESCCc1nc(CN2CC[C@H]3C[C@@H](N4CCOCC4)CC[C@]3(COC)C2)cs1
InChIInChI=1S/C21H35N3O2S/c1-3-20-22-18(14-27-20)13-23-7-5-17-12-19(24-8-10-26-11-9-24)4-6-21(17,15-23)16-25-2/h14,17,19H,3-13,15-16H2,1-2H3/t17-,19-,21+/m0/s1
InChIKeyBEXARIXUXIVQOX-HFSMHLIXSA-N
XLogP3.04
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.60
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-[(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)-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-[(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-[(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
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-[(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-[[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-(5-ethyl-2-methylpyrimidin-4-yl)-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
CID 135103825
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1nc(CN2CC[C@H]3C[C@@H](N4CCOCC4)CC[C@]3(COC)C2)cs1.
What is the InChIKey of 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?
The InChIKey is BEXARIXUXIVQOX-HFSMHLIXSA-N. The full InChI is InChI=1S/C21H35N3O2S/c1-3-20-22-18(14-27-20)13-23-7-5-17-12-19(24-8-10-26-11-9-24)4-6-21(17,15-23)16-25-2/h14,17,19H,3-13,15-16H2,1-2H3/t17-,19-,21+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 393.60 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 133125395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).