4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-(thiophen-3-ylmethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine

C20H32N2O2S — CID 56899919

IUPAC4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-(thiophen-3-ylmethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
SMILESCOC[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(Cc1ccsc1)C2
InChIInChI=1S/C20H32N2O2S/c1-23-16-20-5-2-19(22-7-9-24-10-8-22)12-18(20)3-6-21(15-20)13-17-4-11-25-14-17/h4,11,14,18-19H,2-3,5-10,12-13,15-16H2,1H3/t18-,19-,20+/m1/s1
InChIKeyCAKBDPZACGWORH-AQNXPRMDSA-N
MW364.56 g/mol
LogP3.09
Rot. Bonds5

About 4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-(thiophen-3-ylmethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine

4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-(thiophen-3-ylmethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine (PubChem CID 56899919) has the molecular formula C20H32N2O2S and a molecular weight of 364.56 g/mol. Its IUPAC name is 4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-(thiophen-3-ylmethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine.

Molecular Properties

Compound Name4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-(thiophen-3-ylmethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
PubChem CID56899919
Molecular FormulaC20H32N2O2S
Molecular Weight364.56 g/mol
Exact Mass364.22
IUPAC Name4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-(thiophen-3-ylmethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
SMILESCOC[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(Cc1ccsc1)C2
InChIInChI=1S/C20H32N2O2S/c1-23-16-20-5-2-19(22-7-9-24-10-8-22)12-18(20)3-6-21(15-20)13-17-4-11-25-14-17/h4,11,14,18-19H,2-3,5-10,12-13,15-16H2,1H3/t18-,19-,20+/m1/s1
InChIKeyCAKBDPZACGWORH-AQNXPRMDSA-N
XLogP3.09
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.56
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[(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-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
CID 72894564
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-[[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-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-[(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-[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
[(4aR,6R,8aS)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-(5-methylthiophen-3-yl)methanone
CID 70772452
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

Frequently Asked Questions

What is the IUPAC name of 4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-(thiophen-3-ylmethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine?
The IUPAC name of 4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-(thiophen-3-ylmethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine (CID 56899919) is 4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-(thiophen-3-ylmethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine.
What is the SMILES notation for 4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-(thiophen-3-ylmethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine?
The canonical SMILES for 4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-(thiophen-3-ylmethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine is COC[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(Cc1ccsc1)C2.
What is the InChIKey of 4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-(thiophen-3-ylmethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine?
The InChIKey is CAKBDPZACGWORH-AQNXPRMDSA-N. The full InChI is InChI=1S/C20H32N2O2S/c1-23-16-20-5-2-19(22-7-9-24-10-8-22)12-18(20)3-6-21(15-20)13-17-4-11-25-14-17/h4,11,14,18-19H,2-3,5-10,12-13,15-16H2,1H3/t18-,19-,20+/m1/s1.
What are the key properties of 4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-(thiophen-3-ylmethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine?
4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-(thiophen-3-ylmethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine has a molecular weight of 364.56 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-(thiophen-3-ylmethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine is sourced from PubChem (CID 56899919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).