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

C22H22F3N3O5 — CID 67652029

IUPAC2-[4-(3-carbamimidoylphenyl)-3-ethyl-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)c1cccc(C2c3ccccc3C(=O)N(CC(=O)O)C2CC)c1
InChIInChI=1S/C20H21N3O3.C2HF3O2/c1-2-16-18(12-6-5-7-13(10-12)19(21)22)14-8-3-4-9-15(14)20(26)23(16)11-17(24)25;3-2(4,5)1(6)7/h3-10,16,18H,2,11H2,1H3,(H3,21,22)(H,24,25);(H,6,7)
InChIKeyRRRIRIQKDHHHNK-UHFFFAOYSA-N
MW465.43 g/mol
LogP3.05
Rot. Bonds5

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

2-[4-(3-carbamimidoylphenyl)-3-ethyl-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 67652029) has the molecular formula C22H22F3N3O5 and a molecular weight of 465.43 g/mol. Its IUPAC name is 2-[4-(3-carbamimidoylphenyl)-3-ethyl-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-(3-carbamimidoylphenyl)-3-ethyl-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID67652029
Molecular FormulaC22H22F3N3O5
Molecular Weight465.43 g/mol
Exact Mass465.15
IUPAC Name2-[4-(3-carbamimidoylphenyl)-3-ethyl-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)c1cccc(C2c3ccccc3C(=O)N(CC(=O)O)C2CC)c1
InChIInChI=1S/C20H21N3O3.C2HF3O2/c1-2-16-18(12-6-5-7-13(10-12)19(21)22)14-8-3-4-9-15(14)20(26)23(16)11-17(24)25;3-2(4,5)1(6)7/h3-10,16,18H,2,11H2,1H3,(H3,21,22)(H,24,25);(H,6,7)
InChIKeyRRRIRIQKDHHHNK-UHFFFAOYSA-N
XLogP3.05
TPSA144.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.43
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-(3-carbamimidoylphenyl)-3-ethyl-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-(3-carbamimidoylphenyl)-3-ethyl-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;2,2,2-trifluoroacetic acid (CID 67652029) is 2-[4-(3-carbamimidoylphenyl)-3-ethyl-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-(3-carbamimidoylphenyl)-3-ethyl-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-(3-carbamimidoylphenyl)-3-ethyl-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)c1cccc(C2c3ccccc3C(=O)N(CC(=O)O)C2CC)c1.
What is the InChIKey of 2-[4-(3-carbamimidoylphenyl)-3-ethyl-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is RRRIRIQKDHHHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3.C2HF3O2/c1-2-16-18(12-6-5-7-13(10-12)19(21)22)14-8-3-4-9-15(14)20(26)23(16)11-17(24)25;3-2(4,5)1(6)7/h3-10,16,18H,2,11H2,1H3,(H3,21,22)(H,24,25);(H,6,7).
What are the key properties of 2-[4-(3-carbamimidoylphenyl)-3-ethyl-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;2,2,2-trifluoroacetic acid?
2-[4-(3-carbamimidoylphenyl)-3-ethyl-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 465.43 g/mol, XLogP of 3.05, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-carbamimidoylphenyl)-3-ethyl-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67652029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).