2-[6-[2-(3-carbamimidoylphenyl)ethynyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid

C20H17N3O3 — CID 15483872

IUPAC2-[6-[2-(3-carbamimidoylphenyl)ethynyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid
SMILES[H]/N=C(\N)c1cccc(C#Cc2ccc3c(c2)CCN(CC(=O)O)C3=O)c1
InChIInChI=1S/C20H17N3O3/c21-19(22)16-3-1-2-13(11-16)4-5-14-6-7-17-15(10-14)8-9-23(20(17)26)12-18(24)25/h1-3,6-7,10-11H,8-9,12H2,(H3,21,22)(H,24,25)
InChIKeyJLABQTMUQZAPIB-UHFFFAOYSA-N
MW347.37 g/mol
LogP1.45
Rot. Bonds3

About 2-[6-[2-(3-carbamimidoylphenyl)ethynyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid

2-[6-[2-(3-carbamimidoylphenyl)ethynyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid (PubChem CID 15483872) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is 2-[6-[2-(3-carbamimidoylphenyl)ethynyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[2-(3-carbamimidoylphenyl)ethynyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid
PubChem CID15483872
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC Name2-[6-[2-(3-carbamimidoylphenyl)ethynyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid
SMILES[H]/N=C(\N)c1cccc(C#Cc2ccc3c(c2)CCN(CC(=O)O)C3=O)c1
InChIInChI=1S/C20H17N3O3/c21-19(22)16-3-1-2-13(11-16)4-5-14-6-7-17-15(10-14)8-9-23(20(17)26)12-18(24)25/h1-3,6-7,10-11H,8-9,12H2,(H3,21,22)(H,24,25)
InChIKeyJLABQTMUQZAPIB-UHFFFAOYSA-N
XLogP1.45
TPSA107.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[6-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid
CID 23377828
2-(2-oxo-2-piperidin-1-ylethyl)-6-(2-phenylethynyl)-3,4-dihydroisoquinolin-1-one
CID 58073619
tert-butyl 2-[6-[2-(4-carbamothioylphenyl)ethynyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
CID 10574157
tert-butyl 2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
CID 10550158
2-(6-bromo-1-oxo-3,4-dihydroisoquinolin-2-yl)acetamide
CID 163371643
3-(4-chlorobut-1-ynyl)benzenecarboximidamide
CID 170467711
2-(5-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid
CID 82127421
3-[8-[2-(4-carbamimidoylphenyl)ethynyl]-6-oxo-1-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-5-yl]propanoic acid
CID 21459371
2-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydroisoquinolin-2-yl]acetic acid
CID 10783789
3-[1-[5-(2-phenylethynyl)pyridine-3-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide;hydrochloride
CID 67196552
2-[3-carbamimidoyl-N-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]anilino]acetic acid;hydrochloride
CID 22241100
3-[3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzenecarboximidamide
CID 10238663

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(3-carbamimidoylphenyl)ethynyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid?
The IUPAC name of 2-[6-[2-(3-carbamimidoylphenyl)ethynyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid (CID 15483872) is 2-[6-[2-(3-carbamimidoylphenyl)ethynyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid.
What is the SMILES notation for 2-[6-[2-(3-carbamimidoylphenyl)ethynyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid?
The canonical SMILES for 2-[6-[2-(3-carbamimidoylphenyl)ethynyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid is [H]/N=C(\N)c1cccc(C#Cc2ccc3c(c2)CCN(CC(=O)O)C3=O)c1.
What is the InChIKey of 2-[6-[2-(3-carbamimidoylphenyl)ethynyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid?
The InChIKey is JLABQTMUQZAPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3/c21-19(22)16-3-1-2-13(11-16)4-5-14-6-7-17-15(10-14)8-9-23(20(17)26)12-18(24)25/h1-3,6-7,10-11H,8-9,12H2,(H3,21,22)(H,24,25).
What are the key properties of 2-[6-[2-(3-carbamimidoylphenyl)ethynyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid?
2-[6-[2-(3-carbamimidoylphenyl)ethynyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid has a molecular weight of 347.37 g/mol, XLogP of 1.45, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-(3-carbamimidoylphenyl)ethynyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid is sourced from PubChem (CID 15483872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).