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

C17H24N2O3 — CID 5474

💊View drug profile → tilisolol
IUPAC4-[3-(tert-butylamino)-2-hydroxypropoxy]-2-methylisoquinolin-1-one
SMILESCn1cc(OCC(O)CNC(C)(C)C)c2ccccc2c1=O
InChIInChI=1S/C17H24N2O3/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
InChIKeyTWVUMMQUXMYOOH-UHFFFAOYSA-N
MW304.39 g/mol
LogP1.67
Rot. Bonds5

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

4-[3-(tert-butylamino)-2-hydroxypropoxy]-2-methylisoquinolin-1-one (PubChem CID 5474) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 4-[3-(tert-butylamino)-2-hydroxypropoxy]-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name4-[3-(tert-butylamino)-2-hydroxypropoxy]-2-methylisoquinolin-1-one
PubChem CID5474
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name4-[3-(tert-butylamino)-2-hydroxypropoxy]-2-methylisoquinolin-1-one
SMILESCn1cc(OCC(O)CNC(C)(C)C)c2ccccc2c1=O
InChIInChI=1S/C17H24N2O3/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
InChIKeyTWVUMMQUXMYOOH-UHFFFAOYSA-N
XLogP1.67
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Tert-butyl-[2-hydroxy-3-(2-methyl-1-oxoisoquinolin-4-yl)oxypropyl]azanium chloride
CID 44155
2-((3-(Cyclohex-3-en-1-ylmethoxy)-2-hydroxypropyl)carbamoyl)benzoic acid
CID 2914119
4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]naphthalene-1,2-dione
CID 44381395
1(2H)-Isoquinolinone, 4-methoxy-
CID 21821105
(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
Tilisolol Hydrochloride
CID 5284465
(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 1518
CID 146778
N-(2-hydroxy-3-phenylmethoxypropyl)benzamide
CID 2793826

Frequently Asked Questions

What is the IUPAC name of 4-[3-(tert-butylamino)-2-hydroxypropoxy]-2-methylisoquinolin-1-one?
The IUPAC name of 4-[3-(tert-butylamino)-2-hydroxypropoxy]-2-methylisoquinolin-1-one (CID 5474) is 4-[3-(tert-butylamino)-2-hydroxypropoxy]-2-methylisoquinolin-1-one.
What is the SMILES notation for 4-[3-(tert-butylamino)-2-hydroxypropoxy]-2-methylisoquinolin-1-one?
The canonical SMILES for 4-[3-(tert-butylamino)-2-hydroxypropoxy]-2-methylisoquinolin-1-one is Cn1cc(OCC(O)CNC(C)(C)C)c2ccccc2c1=O.
What is the InChIKey of 4-[3-(tert-butylamino)-2-hydroxypropoxy]-2-methylisoquinolin-1-one?
The InChIKey is TWVUMMQUXMYOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/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.
What are the key properties of 4-[3-(tert-butylamino)-2-hydroxypropoxy]-2-methylisoquinolin-1-one?
4-[3-(tert-butylamino)-2-hydroxypropoxy]-2-methylisoquinolin-1-one has a molecular weight of 304.39 g/mol, XLogP of 1.67, 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 is sourced from PubChem (CID 5474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).