2-[[(4R)-2-(4-ethoxyphenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]ethyl-dimethylazanium

C22H26N3O3+ — CID 9312168

IUPAC2-[[(4R)-2-(4-ethoxyphenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]ethyl-dimethylazanium
SMILESCCOc1ccc(N2C(=O)c3ccccc3[C@H](/C=N/CC[NH+](C)C)C2=O)cc1
InChIInChI=1S/C22H25N3O3/c1-4-28-17-11-9-16(10-12-17)25-21(26)19-8-6-5-7-18(19)20(22(25)27)15-23-13-14-24(2)3/h5-12,15,20H,4,13-14H2,1-3H3/p+1/b23-15+/t20-/m0/s1
InChIKeyDNPBBYKROLGLTF-VRMLFSPKSA-O
MW380.47 g/mol
LogP1.57
Rot. Bonds7

About 2-[[(4R)-2-(4-ethoxyphenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]ethyl-dimethylazanium

2-[[(4R)-2-(4-ethoxyphenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]ethyl-dimethylazanium (PubChem CID 9312168) has the molecular formula C22H26N3O3+ and a molecular weight of 380.47 g/mol. Its IUPAC name is 2-[[(4R)-2-(4-ethoxyphenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[[(4R)-2-(4-ethoxyphenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]ethyl-dimethylazanium
PubChem CID9312168
Molecular FormulaC22H26N3O3+
Molecular Weight380.47 g/mol
Exact Mass380.20
IUPAC Name2-[[(4R)-2-(4-ethoxyphenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]ethyl-dimethylazanium
SMILESCCOc1ccc(N2C(=O)c3ccccc3[C@H](/C=N/CC[NH+](C)C)C2=O)cc1
InChIInChI=1S/C22H25N3O3/c1-4-28-17-11-9-16(10-12-17)25-21(26)19-8-6-5-7-18(19)20(22(25)27)15-23-13-14-24(2)3/h5-12,15,20H,4,13-14H2,1-3H3/p+1/b23-15+/t20-/m0/s1
InChIKeyDNPBBYKROLGLTF-VRMLFSPKSA-O
XLogP1.57
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[[(4R)-2-(4-ethoxyphenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]ethyl-dimethylazanium with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[[(4S)-2-(4-ethoxyphenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]butanoate
CID 9312226
2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]ethyl-dimethylazanium
CID 9312174
2-(4-methoxyphenyl)-4-(3-methylbutyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7640403
3-[[(5R)-1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium
CID 7367137
3-[[2-(3-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]propyl-dimethylazanium
CID 9312162
(4S)-4-(2-hydroxyethyliminomethyl)-2-(4-methylphenyl)-4H-isoquinoline-1,3-dione
CID 7640283
(4S)-2-(4-methoxyphenyl)-4-(3-morpholin-4-ylpropyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7639680
(4R)-4-(benzyliminomethyl)-2-(4-methylphenyl)-4H-isoquinoline-1,3-dione
CID 6981789
4-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-2-(4-methoxyphenyl)-4H-isoquinoline-1,3-dione
CID 7057842
2-(3,4-dimethoxyphenyl)-4-(3-methoxypropyliminomethyl)-4H-isoquinoline-1,3-dione
CID 9312148
4-[2-[[2-(4-ethoxyphenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 155543725
[4-[[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]methyl]phenyl]methyl-dimethylazanium
CID 8821820

Frequently Asked Questions

What is the IUPAC name of 2-[[(4R)-2-(4-ethoxyphenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]ethyl-dimethylazanium?
The IUPAC name of 2-[[(4R)-2-(4-ethoxyphenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]ethyl-dimethylazanium (CID 9312168) is 2-[[(4R)-2-(4-ethoxyphenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[[(4R)-2-(4-ethoxyphenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]ethyl-dimethylazanium?
The canonical SMILES for 2-[[(4R)-2-(4-ethoxyphenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]ethyl-dimethylazanium is CCOc1ccc(N2C(=O)c3ccccc3[C@H](/C=N/CC[NH+](C)C)C2=O)cc1.
What is the InChIKey of 2-[[(4R)-2-(4-ethoxyphenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]ethyl-dimethylazanium?
The InChIKey is DNPBBYKROLGLTF-VRMLFSPKSA-O. The full InChI is InChI=1S/C22H25N3O3/c1-4-28-17-11-9-16(10-12-17)25-21(26)19-8-6-5-7-18(19)20(22(25)27)15-23-13-14-24(2)3/h5-12,15,20H,4,13-14H2,1-3H3/p+1/b23-15+/t20-/m0/s1.
What are the key properties of 2-[[(4R)-2-(4-ethoxyphenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]ethyl-dimethylazanium?
2-[[(4R)-2-(4-ethoxyphenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]ethyl-dimethylazanium has a molecular weight of 380.47 g/mol, XLogP of 1.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4R)-2-(4-ethoxyphenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]ethyl-dimethylazanium is sourced from PubChem (CID 9312168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).