2-[(5-methoxyisoquinolin-1-yl)-methylamino]acetic acid

C13H14N2O3 — CID 82571004

IUPAC2-[(5-methoxyisoquinolin-1-yl)-methylamino]acetic acid
SMILESCOc1cccc2c(N(C)CC(=O)O)nccc12
InChIInChI=1S/C13H14N2O3/c1-15(8-12(16)17)13-10-4-3-5-11(18-2)9(10)6-7-14-13/h3-7H,8H2,1-2H3,(H,16,17)
InChIKeyLCEVQRJLQCISQX-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.76
Rot. Bonds4

About 2-[(5-methoxyisoquinolin-1-yl)-methylamino]acetic acid

2-[(5-methoxyisoquinolin-1-yl)-methylamino]acetic acid (PubChem CID 82571004) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-[(5-methoxyisoquinolin-1-yl)-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(5-methoxyisoquinolin-1-yl)-methylamino]acetic acid
PubChem CID82571004
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name2-[(5-methoxyisoquinolin-1-yl)-methylamino]acetic acid
SMILESCOc1cccc2c(N(C)CC(=O)O)nccc12
InChIInChI=1S/C13H14N2O3/c1-15(8-12(16)17)13-10-4-3-5-11(18-2)9(10)6-7-14-13/h3-7H,8H2,1-2H3,(H,16,17)
InChIKeyLCEVQRJLQCISQX-UHFFFAOYSA-N
XLogP1.76
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(5-methoxyisoquinolin-1-yl)-methylamino]butanoic acid
CID 106535941
2-[(5-methoxyisoquinolin-1-yl)-prop-2-ynylamino]acetic acid
CID 106536317
2-[methyl-[5-(methylamino)isoquinolin-1-yl]amino]acetic acid
CID 82572689
2-[2-hydroxyethyl-(5-methoxyisoquinolin-1-yl)amino]ethanol
CID 106541407
2-[(8-methoxy-3-methylquinolin-4-yl)-methylamino]acetic acid
CID 122052173
methyl 3-[ethyl-(5-methoxyisoquinolin-1-yl)amino]propanoate
CID 106541919
2-[(5-methoxyisoquinoline-1-carbonyl)amino]acetic acid
CID 82571596
2-[methyl-(4-methylisoquinolin-1-yl)amino]acetic acid
CID 82571341
2-[(5-methoxyisoquinolin-1-yl)-propylamino]ethanol
CID 106541421
3-(5-methoxyisoquinolin-1-yl)sulfanylbutanoic acid
CID 106536837
2-[methyl-(8-methylisoquinolin-1-yl)amino]acetic acid
CID 82571214
N,5-diethyl-N-methylisoquinolin-1-amine
CID 176668009

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methoxyisoquinolin-1-yl)-methylamino]acetic acid?
The IUPAC name of 2-[(5-methoxyisoquinolin-1-yl)-methylamino]acetic acid (CID 82571004) is 2-[(5-methoxyisoquinolin-1-yl)-methylamino]acetic acid.
What is the SMILES notation for 2-[(5-methoxyisoquinolin-1-yl)-methylamino]acetic acid?
The canonical SMILES for 2-[(5-methoxyisoquinolin-1-yl)-methylamino]acetic acid is COc1cccc2c(N(C)CC(=O)O)nccc12.
What is the InChIKey of 2-[(5-methoxyisoquinolin-1-yl)-methylamino]acetic acid?
The InChIKey is LCEVQRJLQCISQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-15(8-12(16)17)13-10-4-3-5-11(18-2)9(10)6-7-14-13/h3-7H,8H2,1-2H3,(H,16,17).
What are the key properties of 2-[(5-methoxyisoquinolin-1-yl)-methylamino]acetic acid?
2-[(5-methoxyisoquinolin-1-yl)-methylamino]acetic acid has a molecular weight of 246.27 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methoxyisoquinolin-1-yl)-methylamino]acetic acid is sourced from PubChem (CID 82571004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).