4-[3-(tert-butylamino)-2-hydroxypropoxy]-2-methylisoquinolin-1-one;hydrochloride

C17H25ClN2O3 — CID 5284465

IUPAC4-[3-(tert-butylamino)-2-hydroxypropoxy]-2-methylisoquinolin-1-one;hydrochloride
SMILESCl.Cn1cc(OCC(O)CNC(C)(C)C)c2ccccc2c1=O
InChIInChI=1S/C17H24N2O3.ClH/c1-17(2,3)18-9-12(20)11-22-15-10-19(4)16(21)14-8-6-5-7-13(14)15;/h5-8,10,12,18,20H,9,11H2,1-4H3;1H
InChIKeySGPGESCZOCHFCL-UHFFFAOYSA-N
MW340.85 g/mol
LogP2.09
Rot. Bonds5

About 4-[3-(tert-butylamino)-2-hydroxypropoxy]-2-methylisoquinolin-1-one;hydrochloride

4-[3-(tert-butylamino)-2-hydroxypropoxy]-2-methylisoquinolin-1-one;hydrochloride (PubChem CID 5284465) has the molecular formula C17H25ClN2O3 and a molecular weight of 340.85 g/mol. Its IUPAC name is 4-[3-(tert-butylamino)-2-hydroxypropoxy]-2-methylisoquinolin-1-one;hydrochloride.

Molecular Properties

Compound Name4-[3-(tert-butylamino)-2-hydroxypropoxy]-2-methylisoquinolin-1-one;hydrochloride
PubChem CID5284465
Molecular FormulaC17H25ClN2O3
Molecular Weight340.85 g/mol
Exact Mass340.16
IUPAC Name4-[3-(tert-butylamino)-2-hydroxypropoxy]-2-methylisoquinolin-1-one;hydrochloride
SMILESCl.Cn1cc(OCC(O)CNC(C)(C)C)c2ccccc2c1=O
InChIInChI=1S/C17H24N2O3.ClH/c1-17(2,3)18-9-12(20)11-22-15-10-19(4)16(21)14-8-6-5-7-13(14)15;/h5-8,10,12,18,20H,9,11H2,1-4H3;1H
InChIKeySGPGESCZOCHFCL-UHFFFAOYSA-N
XLogP2.09
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[3-(tert-butylamino)-2-hydroxypropoxy]-2-methylisoquinolin-1-one;hydrochloride 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

Tilisolol
CID 5474
(+/-)-4-(3-Tert-butylamino-2-hydroxypropoxy)-2-methyl-1(2H)-isoquinolinehydrochloride
CID 44155
(10S,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-10-(methylaminomethyl)-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one
CID 46903253
(10R,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-10-(methylaminomethyl)-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one
CID 46903255
1(2H)-Isoquinolinone, 4-methoxy-
CID 21821105
(10R,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-10-(methylaminomethyl)-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one
CID 46903252
(10S,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-10-(methylaminomethyl)-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one
CID 46903254
N-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-(methoxymethyl)benzamide
CID 71982880
N-(2-hydroxy-3-phenylmethoxypropyl)benzamide
CID 2793826
(10S,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-10-(methylaminomethyl)-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one
CID 54637760
(10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-10-(methylaminomethyl)-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one
CID 54637761
4-butoxy-7-fluoro-3-hydroxymethyl-2-neopentyl-1(2H)-isoquinolinone
CID 22175702

Frequently Asked Questions

What is the IUPAC name of 4-[3-(tert-butylamino)-2-hydroxypropoxy]-2-methylisoquinolin-1-one;hydrochloride?
The IUPAC name of 4-[3-(tert-butylamino)-2-hydroxypropoxy]-2-methylisoquinolin-1-one;hydrochloride (CID 5284465) is 4-[3-(tert-butylamino)-2-hydroxypropoxy]-2-methylisoquinolin-1-one;hydrochloride.
What is the SMILES notation for 4-[3-(tert-butylamino)-2-hydroxypropoxy]-2-methylisoquinolin-1-one;hydrochloride?
The canonical SMILES for 4-[3-(tert-butylamino)-2-hydroxypropoxy]-2-methylisoquinolin-1-one;hydrochloride is Cl.Cn1cc(OCC(O)CNC(C)(C)C)c2ccccc2c1=O.
What is the InChIKey of 4-[3-(tert-butylamino)-2-hydroxypropoxy]-2-methylisoquinolin-1-one;hydrochloride?
The InChIKey is SGPGESCZOCHFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3.ClH/c1-17(2,3)18-9-12(20)11-22-15-10-19(4)16(21)14-8-6-5-7-13(14)15;/h5-8,10,12,18,20H,9,11H2,1-4H3;1H.
What are the key properties of 4-[3-(tert-butylamino)-2-hydroxypropoxy]-2-methylisoquinolin-1-one;hydrochloride?
4-[3-(tert-butylamino)-2-hydroxypropoxy]-2-methylisoquinolin-1-one;hydrochloride has a molecular weight of 340.85 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(tert-butylamino)-2-hydroxypropoxy]-2-methylisoquinolin-1-one;hydrochloride is sourced from PubChem (CID 5284465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).