2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-methoxyphenyl)acetamide

C18H27N2O2+ — CID 11920704

IUPAC2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)C[NH+]1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C18H26N2O2/c1-22-17-9-5-4-8-16(17)19-18(21)13-20-11-10-14-6-2-3-7-15(14)12-20/h4-5,8-9,14-15H,2-3,6-7,10-13H2,1H3,(H,19,21)/p+1/t14-,15+/m0/s1
InChIKeyWBORWTJDPUEWCA-LSDHHAIUSA-O
MW303.43 g/mol
LogP1.73
Rot. Bonds4

About 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-methoxyphenyl)acetamide

2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-methoxyphenyl)acetamide (PubChem CID 11920704) has the molecular formula C18H27N2O2+ and a molecular weight of 303.43 g/mol. Its IUPAC name is 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-methoxyphenyl)acetamide
PubChem CID11920704
Molecular FormulaC18H27N2O2+
Molecular Weight303.43 g/mol
Exact Mass303.21
IUPAC Name2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)C[NH+]1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C18H26N2O2/c1-22-17-9-5-4-8-16(17)19-18(21)13-20-11-10-14-6-2-3-7-15(14)12-20/h4-5,8-9,14-15H,2-3,6-7,10-13H2,1H3,(H,19,21)/p+1/t14-,15+/m0/s1
InChIKeyWBORWTJDPUEWCA-LSDHHAIUSA-O
XLogP1.73
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-methoxyphenyl)acetamide with MolForge

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Related Compounds

2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-chlorophenyl)acetamide
CID 11940542
ethyl 2-[[2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]benzoate
CID 11940744
2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(2-methoxyphenyl)acetamide
CID 11931097
2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 11920791
dimethyl 2-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]benzene-1,4-dicarboxylate
CID 11940620
2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2,5-difluorophenyl)acetamide
CID 11940857
2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2,6-diethylphenyl)acetamide
CID 11940612
2-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-N-(3-chloro-2-methylphenyl)acetamide
CID 11935823
N-(2-methoxyphenyl)-3-(4-methylpiperidin-1-ium-1-yl)propanamide
CID 7460120
2-cyclohexyl-N-(2-methoxyphenyl)acetamide
CID 880879
[2-(2-methoxyanilino)-2-oxoethyl] cyclopentanecarboxylate
CID 2364845
4-[[2-(azocan-1-ium-1-yl)acetyl]amino]-N-(2-methoxyphenyl)benzamide
CID 8583822

Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-methoxyphenyl)acetamide (CID 11920704) is 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)C[NH+]1CC[C@@H]2CCCC[C@@H]2C1.
What is the InChIKey of 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-methoxyphenyl)acetamide?
The InChIKey is WBORWTJDPUEWCA-LSDHHAIUSA-O. The full InChI is InChI=1S/C18H26N2O2/c1-22-17-9-5-4-8-16(17)19-18(21)13-20-11-10-14-6-2-3-7-15(14)12-20/h4-5,8-9,14-15H,2-3,6-7,10-13H2,1H3,(H,19,21)/p+1/t14-,15+/m0/s1.
What are the key properties of 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-methoxyphenyl)acetamide?
2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 303.43 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 11920704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).