[(2S)-2-[[2-(1,3-dioxo-4H-isoquinolin-2-yl)acetyl]amino]-2-phenylethyl]-dimethylazanium

C21H24N3O3+ — CID 8938188

IUPAC[(2S)-2-[[2-(1,3-dioxo-4H-isoquinolin-2-yl)acetyl]amino]-2-phenylethyl]-dimethylazanium
SMILESC[NH+](C)C[C@@H](NC(=O)CN1C(=O)Cc2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C21H23N3O3/c1-23(2)13-18(15-8-4-3-5-9-15)22-19(25)14-24-20(26)12-16-10-6-7-11-17(16)21(24)27/h3-11,18H,12-14H2,1-2H3,(H,22,25)/p+1/t18-/m1/s1
InChIKeyQWNFPPTUTQZGLC-GOSISDBHSA-O
MW366.44 g/mol
LogP0.21
Rot. Bonds6

About [(2S)-2-[[2-(1,3-dioxo-4H-isoquinolin-2-yl)acetyl]amino]-2-phenylethyl]-dimethylazanium

[(2S)-2-[[2-(1,3-dioxo-4H-isoquinolin-2-yl)acetyl]amino]-2-phenylethyl]-dimethylazanium (PubChem CID 8938188) has the molecular formula C21H24N3O3+ and a molecular weight of 366.44 g/mol. Its IUPAC name is [(2S)-2-[[2-(1,3-dioxo-4H-isoquinolin-2-yl)acetyl]amino]-2-phenylethyl]-dimethylazanium.

Molecular Properties

Compound Name[(2S)-2-[[2-(1,3-dioxo-4H-isoquinolin-2-yl)acetyl]amino]-2-phenylethyl]-dimethylazanium
PubChem CID8938188
Molecular FormulaC21H24N3O3+
Molecular Weight366.44 g/mol
Exact Mass366.18
IUPAC Name[(2S)-2-[[2-(1,3-dioxo-4H-isoquinolin-2-yl)acetyl]amino]-2-phenylethyl]-dimethylazanium
SMILESC[NH+](C)C[C@@H](NC(=O)CN1C(=O)Cc2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C21H23N3O3/c1-23(2)13-18(15-8-4-3-5-9-15)22-19(25)14-24-20(26)12-16-10-6-7-11-17(16)21(24)27/h3-11,18H,12-14H2,1-2H3,(H,22,25)/p+1/t18-/m1/s1
InChIKeyQWNFPPTUTQZGLC-GOSISDBHSA-O
XLogP0.21
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [(2S)-2-[[2-(1,3-dioxo-4H-isoquinolin-2-yl)acetyl]amino]-2-phenylethyl]-dimethylazanium with MolForge

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Related Compounds

2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[(1R)-1-phenylethyl]acetamide
CID 9032875
2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]acetamide
CID 9150265
2-(1,3-dioxo-4H-isoquinolin-2-yl)-N'-methyl-N'-phenylacetohydrazide
CID 9480265
2-(2-oxopropyl)-4H-isoquinoline-1,3-dione
CID 62024142
3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-3-phenylpropanoic acid
CID 53215949
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetamide
CID 9427038
2-(1,3-dioxoisoindol-2-yl)-N-(1-phenylpentyl)acetamide
CID 3678187
N-(3,3-dimethyl-1-phenylbutyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 55690067
N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetamide
CID 9187295
N'-benzyl-2-(1,3-dioxo-4H-isoquinolin-2-yl)-N'-phenylacetohydrazide
CID 9206637
(2R)-2-(2,3-dimethylphenoxy)-N'-[2-(1,3-dioxo-4H-isoquinolin-2-yl)acetyl]propanehydrazide
CID 9425397
N-[[4-(dimethylamino)phenyl]methyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetamide
CID 9305460

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[2-(1,3-dioxo-4H-isoquinolin-2-yl)acetyl]amino]-2-phenylethyl]-dimethylazanium?
The IUPAC name of [(2S)-2-[[2-(1,3-dioxo-4H-isoquinolin-2-yl)acetyl]amino]-2-phenylethyl]-dimethylazanium (CID 8938188) is [(2S)-2-[[2-(1,3-dioxo-4H-isoquinolin-2-yl)acetyl]amino]-2-phenylethyl]-dimethylazanium.
What is the SMILES notation for [(2S)-2-[[2-(1,3-dioxo-4H-isoquinolin-2-yl)acetyl]amino]-2-phenylethyl]-dimethylazanium?
The canonical SMILES for [(2S)-2-[[2-(1,3-dioxo-4H-isoquinolin-2-yl)acetyl]amino]-2-phenylethyl]-dimethylazanium is C[NH+](C)C[C@@H](NC(=O)CN1C(=O)Cc2ccccc2C1=O)c1ccccc1.
What is the InChIKey of [(2S)-2-[[2-(1,3-dioxo-4H-isoquinolin-2-yl)acetyl]amino]-2-phenylethyl]-dimethylazanium?
The InChIKey is QWNFPPTUTQZGLC-GOSISDBHSA-O. The full InChI is InChI=1S/C21H23N3O3/c1-23(2)13-18(15-8-4-3-5-9-15)22-19(25)14-24-20(26)12-16-10-6-7-11-17(16)21(24)27/h3-11,18H,12-14H2,1-2H3,(H,22,25)/p+1/t18-/m1/s1.
What are the key properties of [(2S)-2-[[2-(1,3-dioxo-4H-isoquinolin-2-yl)acetyl]amino]-2-phenylethyl]-dimethylazanium?
[(2S)-2-[[2-(1,3-dioxo-4H-isoquinolin-2-yl)acetyl]amino]-2-phenylethyl]-dimethylazanium has a molecular weight of 366.44 g/mol, XLogP of 0.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[2-(1,3-dioxo-4H-isoquinolin-2-yl)acetyl]amino]-2-phenylethyl]-dimethylazanium is sourced from PubChem (CID 8938188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).