2-[4-(4-carbamimidoylphenyl)-3-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;2,2,2-trifluoroacetic acid

C21H20F3N3O6 — CID 67652657

IUPAC2-[4-(4-carbamimidoylphenyl)-3-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(C2c3ccccc3C(=O)N(CC(=O)O)C2OC)cc1
InChIInChI=1S/C19H19N3O4.C2HF3O2/c1-26-19-16(11-6-8-12(9-7-11)17(20)21)13-4-2-3-5-14(13)18(25)22(19)10-15(23)24;3-2(4,5)1(6)7/h2-9,16,19H,10H2,1H3,(H3,20,21)(H,23,24);(H,6,7)
InChIKeySASXYUKJASDXNG-UHFFFAOYSA-N
MW467.40 g/mol
LogP2.25
Rot. Bonds5

About 2-[4-(4-carbamimidoylphenyl)-3-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;2,2,2-trifluoroacetic acid

2-[4-(4-carbamimidoylphenyl)-3-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 67652657) has the molecular formula C21H20F3N3O6 and a molecular weight of 467.40 g/mol. Its IUPAC name is 2-[4-(4-carbamimidoylphenyl)-3-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-(4-carbamimidoylphenyl)-3-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID67652657
Molecular FormulaC21H20F3N3O6
Molecular Weight467.40 g/mol
Exact Mass467.13
IUPAC Name2-[4-(4-carbamimidoylphenyl)-3-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(C2c3ccccc3C(=O)N(CC(=O)O)C2OC)cc1
InChIInChI=1S/C19H19N3O4.C2HF3O2/c1-26-19-16(11-6-8-12(9-7-11)17(20)21)13-4-2-3-5-14(13)18(25)22(19)10-15(23)24;3-2(4,5)1(6)7/h2-9,16,19H,10H2,1H3,(H3,20,21)(H,23,24);(H,6,7)
InChIKeySASXYUKJASDXNG-UHFFFAOYSA-N
XLogP2.25
TPSA154.01 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.40
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-carbamimidoylphenyl)-3-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-(4-carbamimidoylphenyl)-3-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;2,2,2-trifluoroacetic acid (CID 67652657) is 2-[4-(4-carbamimidoylphenyl)-3-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-(4-carbamimidoylphenyl)-3-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-(4-carbamimidoylphenyl)-3-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(C2c3ccccc3C(=O)N(CC(=O)O)C2OC)cc1.
What is the InChIKey of 2-[4-(4-carbamimidoylphenyl)-3-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is SASXYUKJASDXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4.C2HF3O2/c1-26-19-16(11-6-8-12(9-7-11)17(20)21)13-4-2-3-5-14(13)18(25)22(19)10-15(23)24;3-2(4,5)1(6)7/h2-9,16,19H,10H2,1H3,(H3,20,21)(H,23,24);(H,6,7).
What are the key properties of 2-[4-(4-carbamimidoylphenyl)-3-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;2,2,2-trifluoroacetic acid?
2-[4-(4-carbamimidoylphenyl)-3-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 467.40 g/mol, XLogP of 2.25, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-carbamimidoylphenyl)-3-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67652657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).