1-(4-methylsulfinylbutan-2-ylamino)isoquinolin-7-ol

C14H18N2O2S — CID 106539731

IUPAC1-(4-methylsulfinylbutan-2-ylamino)isoquinolin-7-ol
SMILESCC(CCS(C)=O)Nc1nccc2ccc(O)cc12
InChIInChI=1S/C14H18N2O2S/c1-10(6-8-19(2)18)16-14-13-9-12(17)4-3-11(13)5-7-15-14/h3-5,7,9-10,17H,6,8H2,1-2H3,(H,15,16)
InChIKeyZYGYTLZRVGPGCO-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.51
Rot. Bonds5

About 1-(4-methylsulfinylbutan-2-ylamino)isoquinolin-7-ol

1-(4-methylsulfinylbutan-2-ylamino)isoquinolin-7-ol (PubChem CID 106539731) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 1-(4-methylsulfinylbutan-2-ylamino)isoquinolin-7-ol.

Molecular Properties

Compound Name1-(4-methylsulfinylbutan-2-ylamino)isoquinolin-7-ol
PubChem CID106539731
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name1-(4-methylsulfinylbutan-2-ylamino)isoquinolin-7-ol
SMILESCC(CCS(C)=O)Nc1nccc2ccc(O)cc12
InChIInChI=1S/C14H18N2O2S/c1-10(6-8-19(2)18)16-14-13-9-12(17)4-3-11(13)5-7-15-14/h3-5,7,9-10,17H,6,8H2,1-2H3,(H,15,16)
InChIKeyZYGYTLZRVGPGCO-UHFFFAOYSA-N
XLogP2.51
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(7-hydroxyisoquinolin-1-yl)amino]-3-methylbutanoic acid
CID 106536074
N-(4-methylsulfinylbutan-2-yl)thieno[3,2-c]pyridin-4-amine
CID 113260876
methyl 2-[(7-hydroxyisoquinolin-1-yl)amino]-4-methylpentanoate
CID 106536076
N-ethyl-2-[(7-hydroxyisoquinolin-1-yl)amino]-N-methylpropanamide
CID 106540035
1-[(4-bromo-3-methylbutan-2-yl)amino]isoquinolin-7-ol
CID 106543097
2-[(7-hydroxyisoquinolin-1-yl)amino]propane-1,3-diol
CID 106538911
ethyl 2-[(7-hydroxyisoquinolin-1-yl)amino]propanoate
CID 106538103
1-(1-morpholin-4-ylpropan-2-ylamino)isoquinolin-7-ol
CID 106538109
2-[(7-hydroxyisoquinolin-1-yl)amino]-N-(2-methylpropyl)propanamide
CID 106539409
1-[1-(4-chlorophenyl)ethylamino]isoquinolin-7-ol
CID 106538116
1-(1-cyclobutylethylamino)isoquinolin-7-ol
CID 106539803
2-[(7-hydroxyisoquinolin-1-yl)amino]hexanoic acid
CID 106535962

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfinylbutan-2-ylamino)isoquinolin-7-ol?
The IUPAC name of 1-(4-methylsulfinylbutan-2-ylamino)isoquinolin-7-ol (CID 106539731) is 1-(4-methylsulfinylbutan-2-ylamino)isoquinolin-7-ol.
What is the SMILES notation for 1-(4-methylsulfinylbutan-2-ylamino)isoquinolin-7-ol?
The canonical SMILES for 1-(4-methylsulfinylbutan-2-ylamino)isoquinolin-7-ol is CC(CCS(C)=O)Nc1nccc2ccc(O)cc12.
What is the InChIKey of 1-(4-methylsulfinylbutan-2-ylamino)isoquinolin-7-ol?
The InChIKey is ZYGYTLZRVGPGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-10(6-8-19(2)18)16-14-13-9-12(17)4-3-11(13)5-7-15-14/h3-5,7,9-10,17H,6,8H2,1-2H3,(H,15,16).
What are the key properties of 1-(4-methylsulfinylbutan-2-ylamino)isoquinolin-7-ol?
1-(4-methylsulfinylbutan-2-ylamino)isoquinolin-7-ol has a molecular weight of 278.38 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfinylbutan-2-ylamino)isoquinolin-7-ol is sourced from PubChem (CID 106539731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).