1-isoquinolin-5-yl-3-(methylamino)propane-1,2-diol

C13H16N2O2 — CID 171858165

IUPAC1-isoquinolin-5-yl-3-(methylamino)propane-1,2-diol
SMILESCNCC(O)C(O)c1cccc2cnccc12
InChIInChI=1S/C13H16N2O2/c1-14-8-12(16)13(17)11-4-2-3-9-7-15-6-5-10(9)11/h2-7,12-14,16-17H,8H2,1H3
InChIKeyZGVJMOSQCBRYDE-UHFFFAOYSA-N
MW232.28 g/mol
LogP0.85
Rot. Bonds4

About 1-isoquinolin-5-yl-3-(methylamino)propane-1,2-diol

1-isoquinolin-5-yl-3-(methylamino)propane-1,2-diol (PubChem CID 171858165) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 1-isoquinolin-5-yl-3-(methylamino)propane-1,2-diol.

Molecular Properties

Compound Name1-isoquinolin-5-yl-3-(methylamino)propane-1,2-diol
PubChem CID171858165
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name1-isoquinolin-5-yl-3-(methylamino)propane-1,2-diol
SMILESCNCC(O)C(O)c1cccc2cnccc12
InChIInChI=1S/C13H16N2O2/c1-14-8-12(16)13(17)11-4-2-3-9-7-15-6-5-10(9)11/h2-7,12-14,16-17H,8H2,1H3
InChIKeyZGVJMOSQCBRYDE-UHFFFAOYSA-N
XLogP0.85
TPSA65.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(methylamino)-1-naphthalen-1-ylpropane-1,2-diol
CID 171858135
1-isoquinolin-5-yl-3-sulfanylpropane-1,2-diol
CID 170820096
4-bromo-1-isoquinolin-5-ylbutane-1,2-diol
CID 171892229
(1S)-1-isoquinolin-5-ylethanol
CID 94831084
1-isoquinolin-5-yl-2-phenylpropan-1-ol
CID 63899974
(2,3-dimethylphenyl)-isoquinolin-5-ylmethanol
CID 63894530
1-isoquinolin-5-yl-2-methoxyethanol
CID 62813668
(3,5-dimethylphenyl)-isoquinolin-5-ylmethanol
CID 63894563
4-isoquinolin-5-yl-N-methylpentan-2-amine
CID 64719637
(2-iodophenyl)-isoquinolin-5-ylmethanol
CID 115794969
(2-chlorophenyl)-isoquinolin-5-ylmethanol
CID 62813520
(2-aminophenyl)-isoquinolin-5-ylmethanol
CID 64832372

Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-5-yl-3-(methylamino)propane-1,2-diol?
The IUPAC name of 1-isoquinolin-5-yl-3-(methylamino)propane-1,2-diol (CID 171858165) is 1-isoquinolin-5-yl-3-(methylamino)propane-1,2-diol.
What is the SMILES notation for 1-isoquinolin-5-yl-3-(methylamino)propane-1,2-diol?
The canonical SMILES for 1-isoquinolin-5-yl-3-(methylamino)propane-1,2-diol is CNCC(O)C(O)c1cccc2cnccc12.
What is the InChIKey of 1-isoquinolin-5-yl-3-(methylamino)propane-1,2-diol?
The InChIKey is ZGVJMOSQCBRYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-14-8-12(16)13(17)11-4-2-3-9-7-15-6-5-10(9)11/h2-7,12-14,16-17H,8H2,1H3.
What are the key properties of 1-isoquinolin-5-yl-3-(methylamino)propane-1,2-diol?
1-isoquinolin-5-yl-3-(methylamino)propane-1,2-diol has a molecular weight of 232.28 g/mol, XLogP of 0.85, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-5-yl-3-(methylamino)propane-1,2-diol is sourced from PubChem (CID 171858165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).