5-amino-4-tert-butyl-2-methylisoquinolin-1-one

C14H18N2O — CID 115063514

IUPAC5-amino-4-tert-butyl-2-methylisoquinolin-1-one
SMILESCn1cc(C(C)(C)C)c2c(N)cccc2c1=O
InChIInChI=1S/C14H18N2O/c1-14(2,3)10-8-16(4)13(17)9-6-5-7-11(15)12(9)10/h5-8H,15H2,1-4H3
InChIKeyCEGXVZWFKTZJNH-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.42
Rot. Bonds

About 5-amino-4-tert-butyl-2-methylisoquinolin-1-one

5-amino-4-tert-butyl-2-methylisoquinolin-1-one (PubChem CID 115063514) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 5-amino-4-tert-butyl-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name5-amino-4-tert-butyl-2-methylisoquinolin-1-one
PubChem CID115063514
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name5-amino-4-tert-butyl-2-methylisoquinolin-1-one
SMILESCn1cc(C(C)(C)C)c2c(N)cccc2c1=O
InChIInChI=1S/C14H18N2O/c1-14(2,3)10-8-16(4)13(17)9-6-5-7-11(15)12(9)10/h5-8H,15H2,1-4H3
InChIKeyCEGXVZWFKTZJNH-UHFFFAOYSA-N
XLogP2.42
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-amino-4-tert-butyl-2-methylisoquinolin-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

Related Compounds

methyl 4-tert-butyl-2-methyl-1-oxoisoquinoline-5-carboxylate
CID 170903407
4-tert-butyl-8-chloro-2-methylisoquinolin-1-one
CID 115063482
5-(aminomethyl)-2-methyl-4-(trifluoromethyl)isoquinolin-1-one
CID 115063588
4-tert-butyl-2,6-dimethylisoquinolin-1-one
CID 115063422
4-(3-amino-2-fluorophenyl)-2-methylisoquinolin-1-one;hydrochloride
CID 146479351
3,7-ditert-butyl-1-methylindole
CID 59882824
2,5-ditert-butyl-4-methylisoquinolin-1-one
CID 129258275
4-bromo-2,5-dimethylisoquinolin-1-one
CID 134258730
N-[5-(5-amino-2-methyl-1-oxoisoquinolin-4-yl)-2-methylphenyl]methanesulfonamide;ethane
CID 145148312
4-ethyl-5-hydroxy-2-methylisoquinolin-1-one
CID 115063411
1,3-dimethylindol-7-amine
CID 83815699
2-amino-5-tert-butyl-1-methylpyrimidin-4-one
CID 162466530

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-tert-butyl-2-methylisoquinolin-1-one?
The IUPAC name of 5-amino-4-tert-butyl-2-methylisoquinolin-1-one (CID 115063514) is 5-amino-4-tert-butyl-2-methylisoquinolin-1-one.
What is the SMILES notation for 5-amino-4-tert-butyl-2-methylisoquinolin-1-one?
The canonical SMILES for 5-amino-4-tert-butyl-2-methylisoquinolin-1-one is Cn1cc(C(C)(C)C)c2c(N)cccc2c1=O.
What is the InChIKey of 5-amino-4-tert-butyl-2-methylisoquinolin-1-one?
The InChIKey is CEGXVZWFKTZJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-14(2,3)10-8-16(4)13(17)9-6-5-7-11(15)12(9)10/h5-8H,15H2,1-4H3.
What are the key properties of 5-amino-4-tert-butyl-2-methylisoquinolin-1-one?
5-amino-4-tert-butyl-2-methylisoquinolin-1-one has a molecular weight of 230.31 g/mol, XLogP of 2.42, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-tert-butyl-2-methylisoquinolin-1-one is sourced from PubChem (CID 115063514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).