3-(chloromethyl)-2-(2,2-dimethylpropyl)-4-(2-methoxyethoxy)isoquinolin-1-one

C18H24ClNO3 — CID 22175356

IUPAC3-(chloromethyl)-2-(2,2-dimethylpropyl)-4-(2-methoxyethoxy)isoquinolin-1-one
SMILESCOCCOc1c(CCl)n(CC(C)(C)C)c(=O)c2ccccc12
InChIInChI=1S/C18H24ClNO3/c1-18(2,3)12-20-15(11-19)16(23-10-9-22-4)13-7-5-6-8-14(13)17(20)21/h5-8H,9-12H2,1-4H3
InChIKeyULEURWDUBNFFBO-UHFFFAOYSA-N
MW337.85 g/mol
LogP3.81
Rot. Bonds6

About 3-(chloromethyl)-2-(2,2-dimethylpropyl)-4-(2-methoxyethoxy)isoquinolin-1-one

3-(chloromethyl)-2-(2,2-dimethylpropyl)-4-(2-methoxyethoxy)isoquinolin-1-one (PubChem CID 22175356) has the molecular formula C18H24ClNO3 and a molecular weight of 337.85 g/mol. Its IUPAC name is 3-(chloromethyl)-2-(2,2-dimethylpropyl)-4-(2-methoxyethoxy)isoquinolin-1-one.

Molecular Properties

Compound Name3-(chloromethyl)-2-(2,2-dimethylpropyl)-4-(2-methoxyethoxy)isoquinolin-1-one
PubChem CID22175356
Molecular FormulaC18H24ClNO3
Molecular Weight337.85 g/mol
Exact Mass337.14
IUPAC Name3-(chloromethyl)-2-(2,2-dimethylpropyl)-4-(2-methoxyethoxy)isoquinolin-1-one
SMILESCOCCOc1c(CCl)n(CC(C)(C)C)c(=O)c2ccccc12
InChIInChI=1S/C18H24ClNO3/c1-18(2,3)12-20-15(11-19)16(23-10-9-22-4)13-7-5-6-8-14(13)17(20)21/h5-8H,9-12H2,1-4H3
InChIKeyULEURWDUBNFFBO-UHFFFAOYSA-N
XLogP3.81
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(chloromethyl)-2-(2,2-dimethylpropyl)-4-(2-methoxyethoxy)isoquinolin-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-2-(2,2-dimethylpropyl)-4-(2-methoxyethoxy)isoquinolin-1-one?
The IUPAC name of 3-(chloromethyl)-2-(2,2-dimethylpropyl)-4-(2-methoxyethoxy)isoquinolin-1-one (CID 22175356) is 3-(chloromethyl)-2-(2,2-dimethylpropyl)-4-(2-methoxyethoxy)isoquinolin-1-one.
What is the SMILES notation for 3-(chloromethyl)-2-(2,2-dimethylpropyl)-4-(2-methoxyethoxy)isoquinolin-1-one?
The canonical SMILES for 3-(chloromethyl)-2-(2,2-dimethylpropyl)-4-(2-methoxyethoxy)isoquinolin-1-one is COCCOc1c(CCl)n(CC(C)(C)C)c(=O)c2ccccc12.
What is the InChIKey of 3-(chloromethyl)-2-(2,2-dimethylpropyl)-4-(2-methoxyethoxy)isoquinolin-1-one?
The InChIKey is ULEURWDUBNFFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNO3/c1-18(2,3)12-20-15(11-19)16(23-10-9-22-4)13-7-5-6-8-14(13)17(20)21/h5-8H,9-12H2,1-4H3.
What are the key properties of 3-(chloromethyl)-2-(2,2-dimethylpropyl)-4-(2-methoxyethoxy)isoquinolin-1-one?
3-(chloromethyl)-2-(2,2-dimethylpropyl)-4-(2-methoxyethoxy)isoquinolin-1-one has a molecular weight of 337.85 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-2-(2,2-dimethylpropyl)-4-(2-methoxyethoxy)isoquinolin-1-one is sourced from PubChem (CID 22175356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).