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

C18H22ClN3O — CID 11940553

IUPAC2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(5-chloro-2-cyanophenyl)acetamide
SMILESN#Cc1ccc(Cl)cc1NC(=O)CN1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C18H22ClN3O/c19-16-6-5-14(10-20)17(9-16)21-18(23)12-22-8-7-13-3-1-2-4-15(13)11-22/h5-6,9,13,15H,1-4,7-8,11-12H2,(H,21,23)/t13-,15+/m0/s1
InChIKeySGXLKUSAYSLWQF-DZGCQCFKSA-N
MW331.85 g/mol
LogP3.66
Rot. Bonds3

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

2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(5-chloro-2-cyanophenyl)acetamide (PubChem CID 11940553) has the molecular formula C18H22ClN3O and a molecular weight of 331.85 g/mol. Its IUPAC name is 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(5-chloro-2-cyanophenyl)acetamide.

Molecular Properties

Compound Name2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(5-chloro-2-cyanophenyl)acetamide
PubChem CID11940553
Molecular FormulaC18H22ClN3O
Molecular Weight331.85 g/mol
Exact Mass331.15
IUPAC Name2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(5-chloro-2-cyanophenyl)acetamide
SMILESN#Cc1ccc(Cl)cc1NC(=O)CN1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C18H22ClN3O/c19-16-6-5-14(10-20)17(9-16)21-18(23)12-22-8-7-13-3-1-2-4-15(13)11-22/h5-6,9,13,15H,1-4,7-8,11-12H2,(H,21,23)/t13-,15+/m0/s1
InChIKeySGXLKUSAYSLWQF-DZGCQCFKSA-N
XLogP3.66
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.85
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(5-chloro-2-fluorophenyl)acetamide
CID 11940458
N-(5-chloro-2-cyanophenyl)-2-(3-hydroxypiperidin-1-yl)acetamide
CID 110877770
N-(5-chloro-2-cyanophenyl)-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 2697936
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-chloro-4-nitrophenyl)acetamide
CID 11940822
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(3-cyanophenyl)acetamide
CID 11940583
N-(5-chloro-2-cyanophenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]acetamide
CID 112820040
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2,4-difluorophenyl)acetamide
CID 11940559
N-(5-chloro-2-cyanophenyl)-2-(3-cyclopentyl-2,4,5-trioxoimidazolidin-1-yl)acetamide
CID 2660736
N-(5-chloro-2-cyanophenyl)-2-[2-(1-hydroxypropyl)piperidin-1-yl]acetamide
CID 111333324
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(4-bromo-2-fluorophenyl)acetamide
CID 11940567
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2,6-dichlorophenyl)acetamide
CID 11940729
N-(5-chloro-2-cyanophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 4782283

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-(5-chloro-2-cyanophenyl)acetamide?
The IUPAC name of 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(5-chloro-2-cyanophenyl)acetamide (CID 11940553) is 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(5-chloro-2-cyanophenyl)acetamide.
What is the SMILES notation for 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(5-chloro-2-cyanophenyl)acetamide?
The canonical SMILES for 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(5-chloro-2-cyanophenyl)acetamide is N#Cc1ccc(Cl)cc1NC(=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-(5-chloro-2-cyanophenyl)acetamide?
The InChIKey is SGXLKUSAYSLWQF-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H22ClN3O/c19-16-6-5-14(10-20)17(9-16)21-18(23)12-22-8-7-13-3-1-2-4-15(13)11-22/h5-6,9,13,15H,1-4,7-8,11-12H2,(H,21,23)/t13-,15+/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-(5-chloro-2-cyanophenyl)acetamide?
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(5-chloro-2-cyanophenyl)acetamide has a molecular weight of 331.85 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 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-(5-chloro-2-cyanophenyl)acetamide is sourced from PubChem (CID 11940553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).