3-[(1-amino-3-oxo-4H-isoquinolin-8-yl)oxy]-2,2-dimethyl-N-propylpropanamide

C17H23N3O3 — CID 58429484

IUPAC3-[(1-amino-3-oxo-4H-isoquinolin-8-yl)oxy]-2,2-dimethyl-N-propylpropanamide
SMILESCCCNC(=O)C(C)(C)COc1cccc2c1C(N)=NC(=O)C2
InChIInChI=1S/C17H23N3O3/c1-4-8-19-16(22)17(2,3)10-23-12-7-5-6-11-9-13(21)20-15(18)14(11)12/h5-7H,4,8-10H2,1-3H3,(H,19,22)(H2,18,20,21)
InChIKeyWUTGPRNWUHDQMY-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.41
Rot. Bonds6

About 3-[(1-amino-3-oxo-4H-isoquinolin-8-yl)oxy]-2,2-dimethyl-N-propylpropanamide

3-[(1-amino-3-oxo-4H-isoquinolin-8-yl)oxy]-2,2-dimethyl-N-propylpropanamide (PubChem CID 58429484) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 3-[(1-amino-3-oxo-4H-isoquinolin-8-yl)oxy]-2,2-dimethyl-N-propylpropanamide.

Molecular Properties

Compound Name3-[(1-amino-3-oxo-4H-isoquinolin-8-yl)oxy]-2,2-dimethyl-N-propylpropanamide
PubChem CID58429484
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name3-[(1-amino-3-oxo-4H-isoquinolin-8-yl)oxy]-2,2-dimethyl-N-propylpropanamide
SMILESCCCNC(=O)C(C)(C)COc1cccc2c1C(N)=NC(=O)C2
InChIInChI=1S/C17H23N3O3/c1-4-8-19-16(22)17(2,3)10-23-12-7-5-6-11-9-13(21)20-15(18)14(11)12/h5-7H,4,8-10H2,1-3H3,(H,19,22)(H2,18,20,21)
InChIKeyWUTGPRNWUHDQMY-UHFFFAOYSA-N
XLogP1.41
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-amino-2-cyanophenoxy)-2,2-dimethyl-N-propylpropanamide
CID 46833662
3-(2-ethylphenoxy)-2,2-dimethylpropanehydrazide
CID 79626636
tert-butyl 3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-3-ethylpentanoate
CID 161110059
methyl 3-(2-aminophenoxy)-2,2-dimethylpropanoate
CID 79622163
2,2-dimethyl-3-propoxy-N-propylpropanamide
CID 164771846
4-amino-2-ethyl-5-[3-(ethylamino)-2,2-dimethyl-3-oxopropoxy]quinoline-3-carboxylic acid
CID 54588414
3-(4-amino-3-ethoxycarbonyl-2-methylquinolin-5-yl)oxy-2,2-dimethylpropanoic acid;ethyl 4-amino-5-[3-(ethylamino)-2,2-dimethyl-3-oxopropoxy]-2-methylquinoline-3-carboxylate
CID 159969175
3-(3-amino-2-cyanophenoxy)-2,2-dimethyl-N-(2-phenylmethoxyethyl)propanamide
CID 66746036
methyl 3-[3-chloro-2-(propylaminomethyl)phenoxy]-2,2-dimethylpropanoate
CID 114319500
3-(3-amino-2-methylphenoxy)-2,2-dimethylpropanoic acid
CID 79622080
5-butoxy-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine
CID 58429548
N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-hydroxybenzamide
CID 158337892

Frequently Asked Questions

What is the IUPAC name of 3-[(1-amino-3-oxo-4H-isoquinolin-8-yl)oxy]-2,2-dimethyl-N-propylpropanamide?
The IUPAC name of 3-[(1-amino-3-oxo-4H-isoquinolin-8-yl)oxy]-2,2-dimethyl-N-propylpropanamide (CID 58429484) is 3-[(1-amino-3-oxo-4H-isoquinolin-8-yl)oxy]-2,2-dimethyl-N-propylpropanamide.
What is the SMILES notation for 3-[(1-amino-3-oxo-4H-isoquinolin-8-yl)oxy]-2,2-dimethyl-N-propylpropanamide?
The canonical SMILES for 3-[(1-amino-3-oxo-4H-isoquinolin-8-yl)oxy]-2,2-dimethyl-N-propylpropanamide is CCCNC(=O)C(C)(C)COc1cccc2c1C(N)=NC(=O)C2.
What is the InChIKey of 3-[(1-amino-3-oxo-4H-isoquinolin-8-yl)oxy]-2,2-dimethyl-N-propylpropanamide?
The InChIKey is WUTGPRNWUHDQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-4-8-19-16(22)17(2,3)10-23-12-7-5-6-11-9-13(21)20-15(18)14(11)12/h5-7H,4,8-10H2,1-3H3,(H,19,22)(H2,18,20,21).
What are the key properties of 3-[(1-amino-3-oxo-4H-isoquinolin-8-yl)oxy]-2,2-dimethyl-N-propylpropanamide?
3-[(1-amino-3-oxo-4H-isoquinolin-8-yl)oxy]-2,2-dimethyl-N-propylpropanamide has a molecular weight of 317.39 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-amino-3-oxo-4H-isoquinolin-8-yl)oxy]-2,2-dimethyl-N-propylpropanamide is sourced from PubChem (CID 58429484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).