2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-acetyl-1-benzofuran-3-yl)acetamide

C21H26N2O3 — CID 11939628

IUPAC2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-acetyl-1-benzofuran-3-yl)acetamide
SMILESCC(=O)c1oc2ccccc2c1NC(=O)CN1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C21H26N2O3/c1-14(24)21-20(17-8-4-5-9-18(17)26-21)22-19(25)13-23-11-10-15-6-2-3-7-16(15)12-23/h4-5,8-9,15-16H,2-3,6-7,10-13H2,1H3,(H,22,25)/t15-,16+/m0/s1
InChIKeyQEGYJOMFQBBOCW-JKSUJKDBSA-N
MW354.45 g/mol
LogP4.09
Rot. Bonds4

About 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-acetyl-1-benzofuran-3-yl)acetamide

2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-acetyl-1-benzofuran-3-yl)acetamide (PubChem CID 11939628) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-acetyl-1-benzofuran-3-yl)acetamide.

Molecular Properties

Compound Name2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-acetyl-1-benzofuran-3-yl)acetamide
PubChem CID11939628
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-acetyl-1-benzofuran-3-yl)acetamide
SMILESCC(=O)c1oc2ccccc2c1NC(=O)CN1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C21H26N2O3/c1-14(24)21-20(17-8-4-5-9-18(17)26-21)22-19(25)13-23-11-10-15-6-2-3-7-16(15)12-23/h4-5,8-9,15-16H,2-3,6-7,10-13H2,1H3,(H,22,25)/t15-,16+/m0/s1
InChIKeyQEGYJOMFQBBOCW-JKSUJKDBSA-N
XLogP4.09
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-(2-acetyl-1-benzofuran-3-yl)-2-piperidin-1-ylacetamide;hydrochloride
CID 2916581
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-methylphenyl)acetamide
CID 11940545
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2,6-dichlorophenyl)acetamide
CID 11940729
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-iodophenyl)acetamide
CID 11940842
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-phenylphenyl)acetamide
CID 11940894
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(9,10-dioxoanthracen-1-yl)acetamide
CID 11940771
ethyl 3-[(2-morpholin-4-ylacetyl)amino]-1-benzofuran-2-carboxylate
CID 568026
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 11931992
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide
CID 11932403
N-(2-acetyl-1-benzofuran-3-yl)-2-[(3R)-3-hydroxypyrrolidin-1-yl]propanamide
CID 111334114
4-[[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]benzamide
CID 11940672
4-[[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)acetyl]amino]-N,N-dimethylbenzamide
CID 46802394

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]-N-(2-acetyl-1-benzofuran-3-yl)acetamide?
The IUPAC name of 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-acetyl-1-benzofuran-3-yl)acetamide (CID 11939628) is 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-acetyl-1-benzofuran-3-yl)acetamide.
What is the SMILES notation for 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-acetyl-1-benzofuran-3-yl)acetamide?
The canonical SMILES for 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-acetyl-1-benzofuran-3-yl)acetamide is CC(=O)c1oc2ccccc2c1NC(=O)CN1CC[C@@H]2CCCC[C@@H]2C1.
What is the InChIKey of 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-acetyl-1-benzofuran-3-yl)acetamide?
The InChIKey is QEGYJOMFQBBOCW-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-14(24)21-20(17-8-4-5-9-18(17)26-21)22-19(25)13-23-11-10-15-6-2-3-7-16(15)12-23/h4-5,8-9,15-16H,2-3,6-7,10-13H2,1H3,(H,22,25)/t15-,16+/m0/s1.
What are the key properties of 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-acetyl-1-benzofuran-3-yl)acetamide?
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-acetyl-1-benzofuran-3-yl)acetamide has a molecular weight of 354.45 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 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]-N-(2-acetyl-1-benzofuran-3-yl)acetamide is sourced from PubChem (CID 11939628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).