4-amino-1-isoquinolin-6-yl-3-(4-methylphenyl)butan-2-one

C20H20N2O — CID 157297734

IUPAC4-amino-1-isoquinolin-6-yl-3-(4-methylphenyl)butan-2-one
SMILESCc1ccc(C(CN)C(=O)Cc2ccc3cnccc3c2)cc1
InChIInChI=1S/C20H20N2O/c1-14-2-5-16(6-3-14)19(12-21)20(23)11-15-4-7-18-13-22-9-8-17(18)10-15/h2-10,13,19H,11-12,21H2,1H3
InChIKeyJHNSXJUOPBXZIQ-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.40
Rot. Bonds5

About 4-amino-1-isoquinolin-6-yl-3-(4-methylphenyl)butan-2-one

4-amino-1-isoquinolin-6-yl-3-(4-methylphenyl)butan-2-one (PubChem CID 157297734) has the molecular formula C20H20N2O and a molecular weight of 304.39 g/mol. Its IUPAC name is 4-amino-1-isoquinolin-6-yl-3-(4-methylphenyl)butan-2-one.

Molecular Properties

Compound Name4-amino-1-isoquinolin-6-yl-3-(4-methylphenyl)butan-2-one
PubChem CID157297734
Molecular FormulaC20H20N2O
Molecular Weight304.39 g/mol
Exact Mass304.16
IUPAC Name4-amino-1-isoquinolin-6-yl-3-(4-methylphenyl)butan-2-one
SMILESCc1ccc(C(CN)C(=O)Cc2ccc3cnccc3c2)cc1
InChIInChI=1S/C20H20N2O/c1-14-2-5-16(6-3-14)19(12-21)20(23)11-15-4-7-18-13-22-9-8-17(18)10-15/h2-10,13,19H,11-12,21H2,1H3
InChIKeyJHNSXJUOPBXZIQ-UHFFFAOYSA-N
XLogP3.40
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-amino-1-isoquinolin-6-yl-3-(4-methylphenyl)butan-2-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

[4-(1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl)phenyl]methyl 3,5-dimethylbenzoate
CID 147361445
[4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-2-methylphenyl]boronic acid;sulfane
CID 167561297
5-amino-3-(4-hydroxyphenyl)-1-isoquinolin-6-ylpentan-2-one
CID 146602977
[4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-2-[(dimethylamino)methyl]phenyl]boronic acid;sulfane
CID 167567504
tris([4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]phenyl]methyl benzoate);bis(dichloromethane);ethane
CID 159740251
(3S)-4-amino-3-(1-hydroxy-3-methyl-2,4,1-benzoxazaborinin-6-yl)-1-isoquinolin-6-ylbutan-2-one;sulfane
CID 167559034
2-[4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]phenyl]oxaborolan-5-one;sulfane
CID 167544867
4-amino-1-isoquinolin-6-yl-3-(4-phenacyloxyphenyl)butan-2-one;1-isoquinolin-6-yl-3-(4-phenacyloxyphenyl)pentan-2-one;methane
CID 158727425
(3S)-4-amino-3-(1-hydroxy-2H-2,3,1-benzodiazaborinin-6-yl)-1-isoquinolin-6-ylbutan-2-one
CID 167544978
(3S)-4-amino-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-isoquinolin-6-ylbutan-2-one
CID 167684607
4-amino-3-(3-hydroxy-1H-2,1,3-benzoxazaborol-6-yl)-1-isoquinolin-6-ylbutan-2-one
CID 167688297
(3S)-3-(2-acetyl-1-hydroxy-2,3,1-benzodiazaborinin-7-yl)-4-amino-1-isoquinolin-6-ylbutan-2-one
CID 167702705

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-isoquinolin-6-yl-3-(4-methylphenyl)butan-2-one?
The IUPAC name of 4-amino-1-isoquinolin-6-yl-3-(4-methylphenyl)butan-2-one (CID 157297734) is 4-amino-1-isoquinolin-6-yl-3-(4-methylphenyl)butan-2-one.
What is the SMILES notation for 4-amino-1-isoquinolin-6-yl-3-(4-methylphenyl)butan-2-one?
The canonical SMILES for 4-amino-1-isoquinolin-6-yl-3-(4-methylphenyl)butan-2-one is Cc1ccc(C(CN)C(=O)Cc2ccc3cnccc3c2)cc1.
What is the InChIKey of 4-amino-1-isoquinolin-6-yl-3-(4-methylphenyl)butan-2-one?
The InChIKey is JHNSXJUOPBXZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O/c1-14-2-5-16(6-3-14)19(12-21)20(23)11-15-4-7-18-13-22-9-8-17(18)10-15/h2-10,13,19H,11-12,21H2,1H3.
What are the key properties of 4-amino-1-isoquinolin-6-yl-3-(4-methylphenyl)butan-2-one?
4-amino-1-isoquinolin-6-yl-3-(4-methylphenyl)butan-2-one has a molecular weight of 304.39 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-isoquinolin-6-yl-3-(4-methylphenyl)butan-2-one is sourced from PubChem (CID 157297734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).