2-isoquinolin-2-ium-2-yl-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone

C20H23N2O2+ — CID 8828825

IUPAC2-isoquinolin-2-ium-2-yl-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCOCCn1c(C)cc(C(=O)C[n+]2ccc3ccccc3c2)c1C
InChIInChI=1S/C20H23N2O2/c1-15-12-19(16(2)22(15)10-11-24-3)20(23)14-21-9-8-17-6-4-5-7-18(17)13-21/h4-9,12-13H,10-11,14H2,1-3H3/q+1
InChIKeyNLGITGSMOSBHNU-UHFFFAOYSA-N
MW323.42 g/mol
LogP3.07
Rot. Bonds6

About 2-isoquinolin-2-ium-2-yl-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone

2-isoquinolin-2-ium-2-yl-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 8828825) has the molecular formula C20H23N2O2+ and a molecular weight of 323.42 g/mol. Its IUPAC name is 2-isoquinolin-2-ium-2-yl-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-isoquinolin-2-ium-2-yl-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID8828825
Molecular FormulaC20H23N2O2+
Molecular Weight323.42 g/mol
Exact Mass323.18
IUPAC Name2-isoquinolin-2-ium-2-yl-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCOCCn1c(C)cc(C(=O)C[n+]2ccc3ccccc3c2)c1C
InChIInChI=1S/C20H23N2O2/c1-15-12-19(16(2)22(15)10-11-24-3)20(23)14-21-9-8-17-6-4-5-7-18(17)13-21/h4-9,12-13H,10-11,14H2,1-3H3/q+1
InChIKeyNLGITGSMOSBHNU-UHFFFAOYSA-N
XLogP3.07
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-isoquinolin-2-ium-2-yl-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-acetylpyridin-1-ium-1-yl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 8830580
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-naphthalen-1-yloxyethanone
CID 7850936
2-(5-ethyl-2-methylpyridin-1-ium-1-yl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 8861628
1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-(4-methylpyridin-1-ium-1-yl)ethanone
CID 8827244
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] naphthalene-2-carboxylate
CID 7698318
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 4847369
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-phenylsulfanylacetate
CID 55326147
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]ethanone
CID 8864327
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 8864329
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-oxo-1H-quinolin-3-yl)prop-2-enoate
CID 5144951
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2708674
2-(2,4-dimethylphenyl)sulfanyl-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 112786295

Frequently Asked Questions

What is the IUPAC name of 2-isoquinolin-2-ium-2-yl-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-isoquinolin-2-ium-2-yl-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 8828825) is 2-isoquinolin-2-ium-2-yl-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-isoquinolin-2-ium-2-yl-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-isoquinolin-2-ium-2-yl-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone is COCCn1c(C)cc(C(=O)C[n+]2ccc3ccccc3c2)c1C.
What is the InChIKey of 2-isoquinolin-2-ium-2-yl-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is NLGITGSMOSBHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N2O2/c1-15-12-19(16(2)22(15)10-11-24-3)20(23)14-21-9-8-17-6-4-5-7-18(17)13-21/h4-9,12-13H,10-11,14H2,1-3H3/q+1.
What are the key properties of 2-isoquinolin-2-ium-2-yl-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
2-isoquinolin-2-ium-2-yl-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 323.42 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isoquinolin-2-ium-2-yl-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 8828825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).