2-[(7-hydroxyisoquinolin-1-yl)amino]propane-1,3-diol

C12H14N2O3 — CID 106538911

IUPAC2-[(7-hydroxyisoquinolin-1-yl)amino]propane-1,3-diol
SMILESOCC(CO)Nc1nccc2ccc(O)cc12
InChIInChI=1S/C12H14N2O3/c15-6-9(7-16)14-12-11-5-10(17)2-1-8(11)3-4-13-12/h1-5,9,15-17H,6-7H2,(H,13,14)
InChIKeySQPGMKXFMRJIEZ-UHFFFAOYSA-N
MW234.25 g/mol
LogP0.71
Rot. Bonds4

About 2-[(7-hydroxyisoquinolin-1-yl)amino]propane-1,3-diol

2-[(7-hydroxyisoquinolin-1-yl)amino]propane-1,3-diol (PubChem CID 106538911) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 2-[(7-hydroxyisoquinolin-1-yl)amino]propane-1,3-diol.

Molecular Properties

Compound Name2-[(7-hydroxyisoquinolin-1-yl)amino]propane-1,3-diol
PubChem CID106538911
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name2-[(7-hydroxyisoquinolin-1-yl)amino]propane-1,3-diol
SMILESOCC(CO)Nc1nccc2ccc(O)cc12
InChIInChI=1S/C12H14N2O3/c15-6-9(7-16)14-12-11-5-10(17)2-1-8(11)3-4-13-12/h1-5,9,15-17H,6-7H2,(H,13,14)
InChIKeySQPGMKXFMRJIEZ-UHFFFAOYSA-N
XLogP0.71
TPSA85.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-hydroxy-1-methoxybutan-2-yl)amino]isoquinolin-7-ol
CID 106157913
1-[(4-bromo-3-methylbutan-2-yl)amino]isoquinolin-7-ol
CID 106543097
2-[(7-hydroxyisoquinolin-1-yl)amino]-3-methylbutanoic acid
CID 106536074
1-[1-(1H-imidazol-2-yl)ethylamino]isoquinolin-7-ol
CID 106539816
1-[(2-amino-1-phenylethyl)amino]isoquinolin-7-ol
CID 106543343
1-[1-(4-chlorophenyl)ethylamino]isoquinolin-7-ol
CID 106538116
1-(1-cyclobutylethylamino)isoquinolin-7-ol
CID 106539803
1-(2,2-dimethylhydrazinyl)isoquinolin-7-ol
CID 106539287
ethyl 2-[(7-hydroxyisoquinolin-1-yl)amino]propanoate
CID 106538103
1-(4-methylsulfinylbutan-2-ylamino)isoquinolin-7-ol
CID 106539731
2-[(7-hydroxyisoquinolin-1-yl)amino]-N-(2-methylpropyl)propanamide
CID 106539409
1-[(4-hydroxy-2-methylbutyl)amino]isoquinolin-7-ol
CID 106538999

Frequently Asked Questions

What is the IUPAC name of 2-[(7-hydroxyisoquinolin-1-yl)amino]propane-1,3-diol?
The IUPAC name of 2-[(7-hydroxyisoquinolin-1-yl)amino]propane-1,3-diol (CID 106538911) is 2-[(7-hydroxyisoquinolin-1-yl)amino]propane-1,3-diol.
What is the SMILES notation for 2-[(7-hydroxyisoquinolin-1-yl)amino]propane-1,3-diol?
The canonical SMILES for 2-[(7-hydroxyisoquinolin-1-yl)amino]propane-1,3-diol is OCC(CO)Nc1nccc2ccc(O)cc12.
What is the InChIKey of 2-[(7-hydroxyisoquinolin-1-yl)amino]propane-1,3-diol?
The InChIKey is SQPGMKXFMRJIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c15-6-9(7-16)14-12-11-5-10(17)2-1-8(11)3-4-13-12/h1-5,9,15-17H,6-7H2,(H,13,14).
What are the key properties of 2-[(7-hydroxyisoquinolin-1-yl)amino]propane-1,3-diol?
2-[(7-hydroxyisoquinolin-1-yl)amino]propane-1,3-diol has a molecular weight of 234.25 g/mol, XLogP of 0.71, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-hydroxyisoquinolin-1-yl)amino]propane-1,3-diol is sourced from PubChem (CID 106538911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).