2-[(7-methoxyisoquinolin-1-yl)-prop-2-ynylamino]acetic acid

C15H14N2O3 — CID 106536316

IUPAC2-[(7-methoxyisoquinolin-1-yl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)c1nccc2ccc(OC)cc12
InChIInChI=1S/C15H14N2O3/c1-3-8-17(10-14(18)19)15-13-9-12(20-2)5-4-11(13)6-7-16-15/h1,4-7,9H,8,10H2,2H3,(H,18,19)
InChIKeyYKAZULJZWXXQRZ-UHFFFAOYSA-N
MW270.29 g/mol
LogP1.77
Rot. Bonds5

About 2-[(7-methoxyisoquinolin-1-yl)-prop-2-ynylamino]acetic acid

2-[(7-methoxyisoquinolin-1-yl)-prop-2-ynylamino]acetic acid (PubChem CID 106536316) has the molecular formula C15H14N2O3 and a molecular weight of 270.29 g/mol. Its IUPAC name is 2-[(7-methoxyisoquinolin-1-yl)-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(7-methoxyisoquinolin-1-yl)-prop-2-ynylamino]acetic acid
PubChem CID106536316
Molecular FormulaC15H14N2O3
Molecular Weight270.29 g/mol
Exact Mass270.10
IUPAC Name2-[(7-methoxyisoquinolin-1-yl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)c1nccc2ccc(OC)cc12
InChIInChI=1S/C15H14N2O3/c1-3-8-17(10-14(18)19)15-13-9-12(20-2)5-4-11(13)6-7-16-15/h1,4-7,9H,8,10H2,2H3,(H,18,19)
InChIKeyYKAZULJZWXXQRZ-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-[ethyl-(7-methoxyisoquinolin-1-yl)amino]acetic acid
CID 106536025
2-[cyclopropylmethyl-(7-methoxyisoquinolin-1-yl)amino]acetic acid
CID 106535979
2-[(5-methoxyisoquinolin-1-yl)-prop-2-ynylamino]acetic acid
CID 106536317
2-[(4-methoxypyrimidin-2-yl)-prop-2-ynylamino]acetic acid
CID 79274156
2-[(7-methoxyisoquinolin-1-yl)-methylamino]propanoic acid
CID 106536110
N'-(2-aminoethyl)-N'-(7-methoxyisoquinolin-1-yl)ethane-1,2-diamine
CID 106542337
ethyl 3-[(7-methoxyisoquinolin-1-yl)-methylamino]propanoate
CID 106541958
2-[(3,6-dimethylpyrazin-2-yl)-prop-2-ynylamino]acetic acid
CID 79274003
2-[N-(carboxymethyl)-4-methoxyanilino]acetic acid
CID 4712243
2-[N-(carboxymethyl)-3-methoxyanilino]acetic acid;2-[N-(carboxymethyl)-4-methoxyanilino]acetic acid
CID 122452807
2-[2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl(ethyl)amino]acetic acid
CID 106536023
2-[(2,4-dimethoxybenzoyl)-prop-2-ynylamino]acetic acid
CID 79279574

Frequently Asked Questions

What is the IUPAC name of 2-[(7-methoxyisoquinolin-1-yl)-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(7-methoxyisoquinolin-1-yl)-prop-2-ynylamino]acetic acid (CID 106536316) is 2-[(7-methoxyisoquinolin-1-yl)-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(7-methoxyisoquinolin-1-yl)-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(7-methoxyisoquinolin-1-yl)-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)c1nccc2ccc(OC)cc12.
What is the InChIKey of 2-[(7-methoxyisoquinolin-1-yl)-prop-2-ynylamino]acetic acid?
The InChIKey is YKAZULJZWXXQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3/c1-3-8-17(10-14(18)19)15-13-9-12(20-2)5-4-11(13)6-7-16-15/h1,4-7,9H,8,10H2,2H3,(H,18,19).
What are the key properties of 2-[(7-methoxyisoquinolin-1-yl)-prop-2-ynylamino]acetic acid?
2-[(7-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-[(7-methoxyisoquinolin-1-yl)-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 106536316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).