2-[(5,6-dimethoxyisoquinolin-1-yl)amino]acetic acid

C13H14N2O4 — CID 82571193

IUPAC2-[(5,6-dimethoxyisoquinolin-1-yl)amino]acetic acid
SMILESCOc1ccc2c(NCC(=O)O)nccc2c1OC
InChIInChI=1S/C13H14N2O4/c1-18-10-4-3-9-8(12(10)19-2)5-6-14-13(9)15-7-11(16)17/h3-6H,7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyQKBWYWPMPCRCKN-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.75
Rot. Bonds5

About 2-[(5,6-dimethoxyisoquinolin-1-yl)amino]acetic acid

2-[(5,6-dimethoxyisoquinolin-1-yl)amino]acetic acid (PubChem CID 82571193) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 2-[(5,6-dimethoxyisoquinolin-1-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[(5,6-dimethoxyisoquinolin-1-yl)amino]acetic acid
PubChem CID82571193
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name2-[(5,6-dimethoxyisoquinolin-1-yl)amino]acetic acid
SMILESCOc1ccc2c(NCC(=O)O)nccc2c1OC
InChIInChI=1S/C13H14N2O4/c1-18-10-4-3-9-8(12(10)19-2)5-6-14-13(9)15-7-11(16)17/h3-6H,7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyQKBWYWPMPCRCKN-UHFFFAOYSA-N
XLogP1.75
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(5,6-dimethoxyisoquinolin-1-yl)amino]acetic acid 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

2-[(8-amino-5-methoxyisoquinolin-1-yl)amino]acetic acid
CID 82569965
2-[(3-methoxy-2-pyridinyl)amino]acetic acid
CID 83828470
2-[(5-methylisoquinolin-1-yl)amino]acetic acid
CID 82570882
2-[(5-fluoroisoquinolin-1-yl)amino]acetic acid
CID 82570911
2-[(5-methoxyisoquinoline-1-carbonyl)amino]acetic acid
CID 82571596
2-[[2-(4-methoxynaphthalen-1-yl)pyrimidin-4-yl]amino]acetic acid
CID 122572557
2-[(5-methoxyisoquinolin-1-yl)amino]ethylurea
CID 106539332
2-[(6-chloroisoquinolin-1-yl)amino]acetic acid
CID 82571044
1-[(2-methoxy-2-oxoethyl)amino]isoquinoline-5-carboxylic acid
CID 82571116
5-[(5-methoxyisoquinolin-1-yl)amino]pentanamide
CID 106238801
2-[(5-methoxyisoquinolin-1-yl)amino]-2-methylbutanoic acid
CID 106536335
N-ethyl-3-[(5-methoxyisoquinolin-1-yl)amino]propanamide
CID 106539420

Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dimethoxyisoquinolin-1-yl)amino]acetic acid?
The IUPAC name of 2-[(5,6-dimethoxyisoquinolin-1-yl)amino]acetic acid (CID 82571193) is 2-[(5,6-dimethoxyisoquinolin-1-yl)amino]acetic acid.
What is the SMILES notation for 2-[(5,6-dimethoxyisoquinolin-1-yl)amino]acetic acid?
The canonical SMILES for 2-[(5,6-dimethoxyisoquinolin-1-yl)amino]acetic acid is COc1ccc2c(NCC(=O)O)nccc2c1OC.
What is the InChIKey of 2-[(5,6-dimethoxyisoquinolin-1-yl)amino]acetic acid?
The InChIKey is QKBWYWPMPCRCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-18-10-4-3-9-8(12(10)19-2)5-6-14-13(9)15-7-11(16)17/h3-6H,7H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-[(5,6-dimethoxyisoquinolin-1-yl)amino]acetic acid?
2-[(5,6-dimethoxyisoquinolin-1-yl)amino]acetic acid has a molecular weight of 262.26 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-dimethoxyisoquinolin-1-yl)amino]acetic acid is sourced from PubChem (CID 82571193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).