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

C15H14N2O3 — CID 106536317

IUPAC2-[(5-methoxyisoquinolin-1-yl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)c1nccc2c(OC)cccc12
InChIInChI=1S/C15H14N2O3/c1-3-9-17(10-14(18)19)15-12-5-4-6-13(20-2)11(12)7-8-16-15/h1,4-8H,9-10H2,2H3,(H,18,19)
InChIKeyMCFWKNNSHMTIPZ-UHFFFAOYSA-N
MW270.29 g/mol
LogP1.77
Rot. Bonds5

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

2-[(5-methoxyisoquinolin-1-yl)-prop-2-ynylamino]acetic acid (PubChem CID 106536317) has the molecular formula C15H14N2O3 and a molecular weight of 270.29 g/mol. Its IUPAC name is 2-[(5-methoxyisoquinolin-1-yl)-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(5-methoxyisoquinolin-1-yl)-prop-2-ynylamino]acetic acid
PubChem CID106536317
Molecular FormulaC15H14N2O3
Molecular Weight270.29 g/mol
Exact Mass270.10
IUPAC Name2-[(5-methoxyisoquinolin-1-yl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)c1nccc2c(OC)cccc12
InChIInChI=1S/C15H14N2O3/c1-3-9-17(10-14(18)19)15-12-5-4-6-13(20-2)11(12)7-8-16-15/h1,4-8H,9-10H2,2H3,(H,18,19)
InChIKeyMCFWKNNSHMTIPZ-UHFFFAOYSA-N
XLogP1.77
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(5-methoxyisoquinolin-1-yl)-methylamino]acetic acid
CID 82571004
2-[(7-methoxyisoquinolin-1-yl)-prop-2-ynylamino]acetic acid
CID 106536316
2-[2-hydroxyethyl-(5-methoxyisoquinolin-1-yl)amino]ethanol
CID 106541407
4-[(5-methoxyisoquinolin-1-yl)-methylamino]butanoic acid
CID 106535941
methyl 3-[ethyl-(5-methoxyisoquinolin-1-yl)amino]propanoate
CID 106541919
2-[(4-methoxypyrimidin-2-yl)-prop-2-ynylamino]acetic acid
CID 79274156
2-[(5-methoxyisoquinolin-1-yl)-propylamino]ethanol
CID 106541421
2-[(2,3-dimethoxybenzoyl)-prop-2-ynylamino]acetic acid
CID 79277898
3-[2-methoxyethyl-(5-methoxyisoquinolin-1-yl)amino]propanenitrile
CID 106536675
2-[(5-methoxyisoquinoline-1-carbonyl)amino]acetic acid
CID 82571596
N'-(5-methoxyisoquinolin-1-yl)-N-methyl-N'-propylethane-1,2-diamine
CID 106542327
N-butyl-N-(2-chloroethyl)-5-methoxyisoquinolin-1-amine
CID 106542513

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methoxyisoquinolin-1-yl)-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(5-methoxyisoquinolin-1-yl)-prop-2-ynylamino]acetic acid (CID 106536317) is 2-[(5-methoxyisoquinolin-1-yl)-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(5-methoxyisoquinolin-1-yl)-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(5-methoxyisoquinolin-1-yl)-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)c1nccc2c(OC)cccc12.
What is the InChIKey of 2-[(5-methoxyisoquinolin-1-yl)-prop-2-ynylamino]acetic acid?
The InChIKey is MCFWKNNSHMTIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3/c1-3-9-17(10-14(18)19)15-12-5-4-6-13(20-2)11(12)7-8-16-15/h1,4-8H,9-10H2,2H3,(H,18,19).
What are the key properties of 2-[(5-methoxyisoquinolin-1-yl)-prop-2-ynylamino]acetic acid?
2-[(5-methoxyisoquinolin-1-yl)-prop-2-ynylamino]acetic acid has a molecular weight of 270.29 g/mol, XLogP of 1.77, 5 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)-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 106536317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).