[(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

C21H32N2O3S — CID 70772452

IUPAC[(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
SMILESCOC[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(C(=O)c1csc(C)c1)C2
InChIInChI=1S/C21H32N2O3S/c1-16-11-17(13-27-16)20(24)23-6-4-18-12-19(22-7-9-26-10-8-22)3-5-21(18,14-23)15-25-2/h11,13,18-19H,3-10,12,14-15H2,1-2H3/t18-,19-,21+/m1/s1
InChIKeyQVHOIAJDDGDJPE-SBHAEUEKSA-N
MW392.57 g/mol
LogP3.04
Rot. Bonds4

About [(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

[(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 (PubChem CID 70772452) has the molecular formula C21H32N2O3S and a molecular weight of 392.57 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID70772452
Molecular FormulaC21H32N2O3S
Molecular Weight392.57 g/mol
Exact Mass392.21
IUPAC Name[(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
SMILESCOC[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(C(=O)c1csc(C)c1)C2
InChIInChI=1S/C21H32N2O3S/c1-16-11-17(13-27-16)20(24)23-6-4-18-12-19(22-7-9-26-10-8-22)3-5-21(18,14-23)15-25-2/h11,13,18-19H,3-10,12,14-15H2,1-2H3/t18-,19-,21+/m1/s1
InChIKeyQVHOIAJDDGDJPE-SBHAEUEKSA-N
XLogP3.04
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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Related Compounds

[(4aR,6R,8aS)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone
CID 70710264
[(4aS,6S,8aR)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone
CID 133131848
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-[(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)-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-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-(6-methoxypyrimidin-4-yl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
CID 72902890
[(3aR,7aS)-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(3,4-dimethylphenyl)methanone
CID 124788797
2-[(4aR,6R,8aS)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]pyridine-3-carboxamide
CID 72916193
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
6-[(4aS,6S,8aR)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-2,4-dimethylpyridine-3-carbonitrile
CID 133112087

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COC[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(C(=O)c1csc(C)c1)C2.
What is the InChIKey of [(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?
The InChIKey is QVHOIAJDDGDJPE-SBHAEUEKSA-N. The full InChI is InChI=1S/C21H32N2O3S/c1-16-11-17(13-27-16)20(24)23-6-4-18-12-19(22-7-9-26-10-8-22)3-5-21(18,14-23)15-25-2/h11,13,18-19H,3-10,12,14-15H2,1-2H3/t18-,19-,21+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 392.57 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 70772452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).