2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethylacetamide

C23H34N4O3 — CID 11931860

IUPAC2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethylacetamide
SMILESCCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)CN1CC[C@H]2CCCC[C@@H]2C1
InChIInChI=1S/C23H34N4O3/c1-3-27(15-22(29)25-21-10-8-20(9-11-21)24-17(2)28)23(30)16-26-13-12-18-6-4-5-7-19(18)14-26/h8-11,18-19H,3-7,12-16H2,1-2H3,(H,24,28)(H,25,29)/t18-,19-/m1/s1
InChIKeyTTYAINCKEPBDFT-RTBURBONSA-N
MW414.55 g/mol
LogP2.94
Rot. Bonds7

About 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethylacetamide

2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethylacetamide (PubChem CID 11931860) has the molecular formula C23H34N4O3 and a molecular weight of 414.55 g/mol. Its IUPAC name is 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethylacetamide
PubChem CID11931860
Molecular FormulaC23H34N4O3
Molecular Weight414.55 g/mol
Exact Mass414.26
IUPAC Name2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethylacetamide
SMILESCCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)CN1CC[C@H]2CCCC[C@@H]2C1
InChIInChI=1S/C23H34N4O3/c1-3-27(15-22(29)25-21-10-8-20(9-11-21)24-17(2)28)23(30)16-26-13-12-18-6-4-5-7-19(18)14-26/h8-11,18-19H,3-7,12-16H2,1-2H3,(H,24,28)(H,25,29)/t18-,19-/m1/s1
InChIKeyTTYAINCKEPBDFT-RTBURBONSA-N
XLogP2.94
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethylacetamide 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

N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-2-(4-methylpiperidin-1-yl)acetamide
CID 8557859
4-[[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)acetyl]amino]-N,N-dimethylbenzamide
CID 46802394
4-[[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]benzamide
CID 11940672
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 11940617
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1,3-benzodioxol-5-yl)acetamide
CID 11940591
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-methylphenyl)acetamide
CID 11940545
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N-(4-acetylphenyl)acetamide
CID 171130359
N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 8975349
N-(4-acetamidophenyl)-2-(4-methylpiperidin-1-yl)acetamide
CID 2697828
2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-N-[4-(dimethylamino)phenyl]acetamide
CID 78829560
[2-[[2-(4-acetamidoanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21175069
N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-2-(1-methylpyrazol-3-yl)acetamide
CID 167898226

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethylacetamide?
The IUPAC name of 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethylacetamide (CID 11931860) is 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethylacetamide.
What is the SMILES notation for 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethylacetamide?
The canonical SMILES for 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethylacetamide is CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)CN1CC[C@H]2CCCC[C@@H]2C1.
What is the InChIKey of 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethylacetamide?
The InChIKey is TTYAINCKEPBDFT-RTBURBONSA-N. The full InChI is InChI=1S/C23H34N4O3/c1-3-27(15-22(29)25-21-10-8-20(9-11-21)24-17(2)28)23(30)16-26-13-12-18-6-4-5-7-19(18)14-26/h8-11,18-19H,3-7,12-16H2,1-2H3,(H,24,28)(H,25,29)/t18-,19-/m1/s1.
What are the key properties of 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethylacetamide?
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethylacetamide has a molecular weight of 414.55 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethylacetamide is sourced from PubChem (CID 11931860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).