[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate

C22H27NO4 — CID 8845835

IUPAC[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
SMILESCc1ccc2c(CC(=O)OCC(=O)N3CC[C@@H]4CCCC[C@@H]4C3)coc2c1
InChIInChI=1S/C22H27NO4/c1-15-6-7-19-18(13-26-20(19)10-15)11-22(25)27-14-21(24)23-9-8-16-4-2-3-5-17(16)12-23/h6-7,10,13,16-17H,2-5,8-9,11-12,14H2,1H3/t16-,17+/m0/s1
InChIKeyVHXZFPZGYYEQMP-DLBZAZTESA-N
MW369.46 g/mol
LogP3.87
Rot. Bonds4

About [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate

[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate (PubChem CID 8845835) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
PubChem CID8845835
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
SMILESCc1ccc2c(CC(=O)OCC(=O)N3CC[C@@H]4CCCC[C@@H]4C3)coc2c1
InChIInChI=1S/C22H27NO4/c1-15-6-7-19-18(13-26-20(19)10-15)11-22(25)27-14-21(24)23-9-8-16-4-2-3-5-17(16)12-23/h6-7,10,13,16-17H,2-5,8-9,11-12,14H2,1H3/t16-,17+/m0/s1
InChIKeyVHXZFPZGYYEQMP-DLBZAZTESA-N
XLogP3.87
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 1-[2-[2-(6-methyl-1-benzofuran-3-yl)acetyl]oxyacetyl]piperidine-4-carboxylate
CID 2426417
[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 7901485
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8525175
2-(6-methyl-1-benzofuran-3-yl)-1-(4-methylpiperidin-1-yl)ethanone
CID 18872267
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7807227
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 7618024
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 9491858
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7251941
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 7901445
[2-(4-acetamidoanilino)-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8525331
2-(6-methyl-1-benzofuran-3-yl)-1-(2-methylpiperidin-1-yl)ethanone
CID 18872264
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8525301

Frequently Asked Questions

What is the IUPAC name of [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate?
The IUPAC name of [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate (CID 8845835) is [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate.
What is the SMILES notation for [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate?
The canonical SMILES for [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate is Cc1ccc2c(CC(=O)OCC(=O)N3CC[C@@H]4CCCC[C@@H]4C3)coc2c1.
What is the InChIKey of [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate?
The InChIKey is VHXZFPZGYYEQMP-DLBZAZTESA-N. The full InChI is InChI=1S/C22H27NO4/c1-15-6-7-19-18(13-26-20(19)10-15)11-22(25)27-14-21(24)23-9-8-16-4-2-3-5-17(16)12-23/h6-7,10,13,16-17H,2-5,8-9,11-12,14H2,1H3/t16-,17+/m0/s1.
What are the key properties of [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate?
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate has a molecular weight of 369.46 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 8845835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).