4-[(2S)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]propanoyl]-1,3-dihydroquinoxalin-2-one

C20H28N3O2+ — CID 11931935

IUPAC4-[(2S)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]propanoyl]-1,3-dihydroquinoxalin-2-one
SMILESC[C@@H](C(=O)N1CC(=O)Nc2ccccc21)[NH+]1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C20H27N3O2/c1-14(22-11-10-15-6-2-3-7-16(15)12-22)20(25)23-13-19(24)21-17-8-4-5-9-18(17)23/h4-5,8-9,14-16H,2-3,6-7,10-13H2,1H3,(H,21,24)/p+1/t14-,15-,16+/m0/s1
InChIKeyUKVXSRJCCVRUMZ-HRCADAONSA-O
MW342.46 g/mol
LogP1.46
Rot. Bonds2

About 4-[(2S)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]propanoyl]-1,3-dihydroquinoxalin-2-one

4-[(2S)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]propanoyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 11931935) has the molecular formula C20H28N3O2+ and a molecular weight of 342.46 g/mol. Its IUPAC name is 4-[(2S)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]propanoyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[(2S)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]propanoyl]-1,3-dihydroquinoxalin-2-one
PubChem CID11931935
Molecular FormulaC20H28N3O2+
Molecular Weight342.46 g/mol
Exact Mass342.22
IUPAC Name4-[(2S)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]propanoyl]-1,3-dihydroquinoxalin-2-one
SMILESC[C@@H](C(=O)N1CC(=O)Nc2ccccc21)[NH+]1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C20H27N3O2/c1-14(22-11-10-15-6-2-3-7-16(15)12-22)20(25)23-13-19(24)21-17-8-4-5-9-18(17)23/h4-5,8-9,14-16H,2-3,6-7,10-13H2,1H3,(H,21,24)/p+1/t14-,15-,16+/m0/s1
InChIKeyUKVXSRJCCVRUMZ-HRCADAONSA-O
XLogP1.46
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-[(2S)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]propanoyl]-1,3-dihydroquinoxalin-2-one with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]piperidin-1-ium-4-carboxylate
CID 8772961
4-[(2S)-2-(cyclooctylamino)propanoyl]-1,3-dihydroquinoxalin-2-one
CID 8558893
4-(2-bromopropanoyl)-1,3-dihydroquinoxalin-2-one
CID 107902910
4-[(2S)-2-bromo-3-methylbutanoyl]-1,3-dihydroquinoxalin-2-one
CID 28822186
2,3-dimethyl-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoic acid
CID 103495892
4-[(2R)-2-(azepan-1-yl)propanoyl]-1,3-dihydroquinoxalin-2-one
CID 26613483
4-[(2S)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoyl]-1,3-dihydroquinoxalin-2-one
CID 8993374
4-[(2S)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 11934382
4-[(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 9406689
[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]urea
CID 95040569
[2-(cyclopropylamino)-2-oxoethyl]-methyl-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium
CID 8911016
4-[(2S)-2-amino-3,3-dimethylbutanoyl]-1,3-dihydroquinoxalin-2-one
CID 61148811

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]propanoyl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[(2S)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]propanoyl]-1,3-dihydroquinoxalin-2-one (CID 11931935) is 4-[(2S)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]propanoyl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[(2S)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]propanoyl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[(2S)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]propanoyl]-1,3-dihydroquinoxalin-2-one is C[C@@H](C(=O)N1CC(=O)Nc2ccccc21)[NH+]1CC[C@@H]2CCCC[C@@H]2C1.
What is the InChIKey of 4-[(2S)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]propanoyl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is UKVXSRJCCVRUMZ-HRCADAONSA-O. The full InChI is InChI=1S/C20H27N3O2/c1-14(22-11-10-15-6-2-3-7-16(15)12-22)20(25)23-13-19(24)21-17-8-4-5-9-18(17)23/h4-5,8-9,14-16H,2-3,6-7,10-13H2,1H3,(H,21,24)/p+1/t14-,15-,16+/m0/s1.
What are the key properties of 4-[(2S)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]propanoyl]-1,3-dihydroquinoxalin-2-one?
4-[(2S)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]propanoyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 342.46 g/mol, XLogP of 1.46, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]propanoyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 11931935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).