ethyl 2-[(7-hydroxyisoquinolin-1-yl)amino]acetate

C13H14N2O3 — CID 106537658

IUPACethyl 2-[(7-hydroxyisoquinolin-1-yl)amino]acetate
SMILESCCOC(=O)CNc1nccc2ccc(O)cc12
InChIInChI=1S/C13H14N2O3/c1-2-18-12(17)8-15-13-11-7-10(16)4-3-9(11)5-6-14-13/h3-7,16H,2,8H2,1H3,(H,14,15)
InChIKeyRTXALNPSYHIJTQ-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.92
Rot. Bonds4

About ethyl 2-[(7-hydroxyisoquinolin-1-yl)amino]acetate

ethyl 2-[(7-hydroxyisoquinolin-1-yl)amino]acetate (PubChem CID 106537658) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is ethyl 2-[(7-hydroxyisoquinolin-1-yl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(7-hydroxyisoquinolin-1-yl)amino]acetate
PubChem CID106537658
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Nameethyl 2-[(7-hydroxyisoquinolin-1-yl)amino]acetate
SMILESCCOC(=O)CNc1nccc2ccc(O)cc12
InChIInChI=1S/C13H14N2O3/c1-2-18-12(17)8-15-13-11-7-10(16)4-3-9(11)5-6-14-13/h3-7,16H,2,8H2,1H3,(H,14,15)
InChIKeyRTXALNPSYHIJTQ-UHFFFAOYSA-N
XLogP1.92
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(7-hydroxyisoquinolin-1-yl)amino]acetate 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

ethyl 2-[(7-hydroxyisoquinolin-1-yl)amino]propanoate
CID 106538103
2-[(7-hydroxyisoquinolin-1-yl)amino]-N-(2-methoxyethyl)acetamide
CID 106539384
N,N-diethyl-3-[(7-hydroxyisoquinolin-1-yl)amino]propanamide
CID 106537734
methyl 2-[(7-methoxyisoquinolin-1-yl)amino]acetate
CID 106537314
1-[(1-amino-2-methylbutan-2-yl)amino]isoquinolin-7-ol
CID 106543374
1-(2,2-dimethylheptylamino)isoquinolin-7-ol
CID 106539127
3-[2-[(7-hydroxyisoquinolin-1-yl)amino]ethyl]-1,1-dimethylurea
CID 106539324
N-[2-[(7-hydroxyisoquinolin-1-yl)amino]ethyl]methanesulfonamide
CID 106537595
1-[(2-hydroxy-2,4-dimethylpentyl)amino]isoquinolin-7-ol
CID 106539005
methyl 2-[(7-hydroxyisoquinolin-1-yl)amino]-4-methylpentanoate
CID 106536076
5-[(7-hydroxyisoquinolin-1-yl)amino]-4-methylpentanoic acid
CID 106536456
2-[(7-aminoisoquinolin-1-yl)amino]acetic acid
CID 82570060

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(7-hydroxyisoquinolin-1-yl)amino]acetate?
The IUPAC name of ethyl 2-[(7-hydroxyisoquinolin-1-yl)amino]acetate (CID 106537658) is ethyl 2-[(7-hydroxyisoquinolin-1-yl)amino]acetate.
What is the SMILES notation for ethyl 2-[(7-hydroxyisoquinolin-1-yl)amino]acetate?
The canonical SMILES for ethyl 2-[(7-hydroxyisoquinolin-1-yl)amino]acetate is CCOC(=O)CNc1nccc2ccc(O)cc12.
What is the InChIKey of ethyl 2-[(7-hydroxyisoquinolin-1-yl)amino]acetate?
The InChIKey is RTXALNPSYHIJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-2-18-12(17)8-15-13-11-7-10(16)4-3-9(11)5-6-14-13/h3-7,16H,2,8H2,1H3,(H,14,15).
What are the key properties of ethyl 2-[(7-hydroxyisoquinolin-1-yl)amino]acetate?
ethyl 2-[(7-hydroxyisoquinolin-1-yl)amino]acetate has a molecular weight of 246.27 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(7-hydroxyisoquinolin-1-yl)amino]acetate is sourced from PubChem (CID 106537658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).