7-amino-2-(2-methylbutan-2-yl)isoquinolin-1-one

C14H18N2O — CID 170328546

IUPAC7-amino-2-(2-methylbutan-2-yl)isoquinolin-1-one
SMILESCCC(C)(C)n1ccc2ccc(N)cc2c1=O
InChIInChI=1S/C14H18N2O/c1-4-14(2,3)16-8-7-10-5-6-11(15)9-12(10)13(16)17/h5-9H,4,15H2,1-3H3
InChIKeyXSLSGWGBGJHYRO-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.73
Rot. Bonds2

About 7-amino-2-(2-methylbutan-2-yl)isoquinolin-1-one

7-amino-2-(2-methylbutan-2-yl)isoquinolin-1-one (PubChem CID 170328546) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 7-amino-2-(2-methylbutan-2-yl)isoquinolin-1-one.

Molecular Properties

Compound Name7-amino-2-(2-methylbutan-2-yl)isoquinolin-1-one
PubChem CID170328546
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name7-amino-2-(2-methylbutan-2-yl)isoquinolin-1-one
SMILESCCC(C)(C)n1ccc2ccc(N)cc2c1=O
InChIInChI=1S/C14H18N2O/c1-4-14(2,3)16-8-7-10-5-6-11(15)9-12(10)13(16)17/h5-9H,4,15H2,1-3H3
InChIKeyXSLSGWGBGJHYRO-UHFFFAOYSA-N
XLogP2.73
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-amino-2-(2-methylbutan-2-yl)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 7-amino-2-(2-methylbutan-2-yl)isoquinolin-1-one?
The IUPAC name of 7-amino-2-(2-methylbutan-2-yl)isoquinolin-1-one (CID 170328546) is 7-amino-2-(2-methylbutan-2-yl)isoquinolin-1-one.
What is the SMILES notation for 7-amino-2-(2-methylbutan-2-yl)isoquinolin-1-one?
The canonical SMILES for 7-amino-2-(2-methylbutan-2-yl)isoquinolin-1-one is CCC(C)(C)n1ccc2ccc(N)cc2c1=O.
What is the InChIKey of 7-amino-2-(2-methylbutan-2-yl)isoquinolin-1-one?
The InChIKey is XSLSGWGBGJHYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-4-14(2,3)16-8-7-10-5-6-11(15)9-12(10)13(16)17/h5-9H,4,15H2,1-3H3.
What are the key properties of 7-amino-2-(2-methylbutan-2-yl)isoquinolin-1-one?
7-amino-2-(2-methylbutan-2-yl)isoquinolin-1-one has a molecular weight of 230.31 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2-(2-methylbutan-2-yl)isoquinolin-1-one is sourced from PubChem (CID 170328546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).