[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-[2-(3,4-dichloroanilino)-2-oxoethyl]-methylazanium

C20H28Cl2N3O2+ — CID 11929427

IUPAC[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-[2-(3,4-dichloroanilino)-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1ccc(Cl)c(Cl)c1)CC(=O)N1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C20H27Cl2N3O2/c1-24(12-19(26)23-16-6-7-17(21)18(22)10-16)13-20(27)25-9-8-14-4-2-3-5-15(14)11-25/h6-7,10,14-15H,2-5,8-9,11-13H2,1H3,(H,23,26)/p+1/t14-,15+/m0/s1
InChIKeyVQWFYWNWAQQORB-LSDHHAIUSA-O
MW413.37 g/mol
LogP2.49
Rot. Bonds5

About [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-[2-(3,4-dichloroanilino)-2-oxoethyl]-methylazanium

[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-[2-(3,4-dichloroanilino)-2-oxoethyl]-methylazanium (PubChem CID 11929427) has the molecular formula C20H28Cl2N3O2+ and a molecular weight of 413.37 g/mol. Its IUPAC name is [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-[2-(3,4-dichloroanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-[2-(3,4-dichloroanilino)-2-oxoethyl]-methylazanium
PubChem CID11929427
Molecular FormulaC20H28Cl2N3O2+
Molecular Weight413.37 g/mol
Exact Mass412.16
IUPAC Name[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-[2-(3,4-dichloroanilino)-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1ccc(Cl)c(Cl)c1)CC(=O)N1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C20H27Cl2N3O2/c1-24(12-19(26)23-16-6-7-17(21)18(22)10-16)13-20(27)25-9-8-14-4-2-3-5-15(14)11-25/h6-7,10,14-15H,2-5,8-9,11-13H2,1H3,(H,23,26)/p+1/t14-,15+/m0/s1
InChIKeyVQWFYWNWAQQORB-LSDHHAIUSA-O
XLogP2.49
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.37
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-[2-(3,4-dichloroanilino)-2-oxoethyl]-methylazanium with MolForge

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Related Compounds

[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium
CID 11934751
[2-(3,4-dichloroanilino)-2-oxoethyl]-methyl-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium
CID 9198266
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methyl-(2-morpholin-4-yl-2-oxoethyl)azanium
CID 8711400
[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]azanium
CID 8818669
[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]azanium
CID 8818680
N-(3,4-dichlorophenyl)-2-[(2S)-2-methylpiperidin-1-yl]acetamide
CID 2697918
1-butanoyl-N-(3,4-dichlorophenyl)piperidine-4-carboxamide
CID 113008513
[2-(3-chloro-4-methylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9049037
N-(3,4-dichlorophenyl)-2-[3-(methylamino)piperidin-1-yl]acetamide
CID 62545984
2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,6-dichloroisoindole-1,3-dione
CID 66795078
(4aS,8aS)-N-(2-chloro-4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 51944346
[2-(3,5-dichloroanilino)-2-oxoethyl]-methyl-(2-morpholin-4-yl-2-oxoethyl)azanium
CID 8711406

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]-2-oxoethyl]-[2-(3,4-dichloroanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-[2-(3,4-dichloroanilino)-2-oxoethyl]-methylazanium (CID 11929427) is [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-[2-(3,4-dichloroanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-[2-(3,4-dichloroanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-[2-(3,4-dichloroanilino)-2-oxoethyl]-methylazanium is C[NH+](CC(=O)Nc1ccc(Cl)c(Cl)c1)CC(=O)N1CC[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]-2-oxoethyl]-[2-(3,4-dichloroanilino)-2-oxoethyl]-methylazanium?
The InChIKey is VQWFYWNWAQQORB-LSDHHAIUSA-O. The full InChI is InChI=1S/C20H27Cl2N3O2/c1-24(12-19(26)23-16-6-7-17(21)18(22)10-16)13-20(27)25-9-8-14-4-2-3-5-15(14)11-25/h6-7,10,14-15H,2-5,8-9,11-13H2,1H3,(H,23,26)/p+1/t14-,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]-2-oxoethyl]-[2-(3,4-dichloroanilino)-2-oxoethyl]-methylazanium?
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-[2-(3,4-dichloroanilino)-2-oxoethyl]-methylazanium has a molecular weight of 413.37 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 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]-2-oxoethyl]-[2-(3,4-dichloroanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 11929427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).