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

C23H28N2O — CID 11940894

IUPAC2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-phenylphenyl)acetamide
SMILESO=C(CN1CC[C@@H]2CCCC[C@@H]2C1)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C23H28N2O/c26-23(17-25-15-14-18-8-4-5-11-20(18)16-25)24-22-13-7-6-12-21(22)19-9-2-1-3-10-19/h1-3,6-7,9-10,12-13,18,20H,4-5,8,11,14-17H2,(H,24,26)/t18-,20+/m0/s1
InChIKeyAHEXAGTUTJMKGD-AZUAARDMSA-N
MW348.49 g/mol
LogP4.80
Rot. Bonds4

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

2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-phenylphenyl)acetamide (PubChem CID 11940894) has the molecular formula C23H28N2O and a molecular weight of 348.49 g/mol. Its IUPAC name is 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-phenylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-phenylphenyl)acetamide
PubChem CID11940894
Molecular FormulaC23H28N2O
Molecular Weight348.49 g/mol
Exact Mass348.22
IUPAC Name2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-phenylphenyl)acetamide
SMILESO=C(CN1CC[C@@H]2CCCC[C@@H]2C1)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C23H28N2O/c26-23(17-25-15-14-18-8-4-5-11-20(18)16-25)24-22-13-7-6-12-21(22)19-9-2-1-3-10-19/h1-3,6-7,9-10,12-13,18,20H,4-5,8,11,14-17H2,(H,24,26)/t18-,20+/m0/s1
InChIKeyAHEXAGTUTJMKGD-AZUAARDMSA-N
XLogP4.80
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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-methylphenyl)acetamide
CID 11940545
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 (3S)-1-[2-oxo-2-(2-phenylanilino)ethyl]piperidine-3-carboxylate
CID 8533241
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-(5-chloro-2-fluorophenyl)acetamide
CID 11940458
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2,4-difluorophenyl)acetamide
CID 11940559
2-(4-benzyl-1,4-diazepan-1-yl)-N-(2-phenylphenyl)acetamide
CID 16618246
2-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]-N-(2,3-dimethylphenyl)acetamide
CID 11940393
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(4-bromo-2-fluorophenyl)acetamide
CID 11940567
4-[[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]benzamide
CID 11940672
2-cyclohexyl-N-(2-phenylphenyl)acetamide
CID 1317156

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-phenylphenyl)acetamide?
The IUPAC name of 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-phenylphenyl)acetamide (CID 11940894) is 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-phenylphenyl)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-phenylphenyl)acetamide?
The canonical SMILES for 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-phenylphenyl)acetamide is O=C(CN1CC[C@@H]2CCCC[C@@H]2C1)Nc1ccccc1-c1ccccc1.
What is the InChIKey of 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-phenylphenyl)acetamide?
The InChIKey is AHEXAGTUTJMKGD-AZUAARDMSA-N. The full InChI is InChI=1S/C23H28N2O/c26-23(17-25-15-14-18-8-4-5-11-20(18)16-25)24-22-13-7-6-12-21(22)19-9-2-1-3-10-19/h1-3,6-7,9-10,12-13,18,20H,4-5,8,11,14-17H2,(H,24,26)/t18-,20+/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-phenylphenyl)acetamide?
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-phenylphenyl)acetamide has a molecular weight of 348.49 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 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-phenylphenyl)acetamide is sourced from PubChem (CID 11940894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).