7-[2-(dimethylamino)quinoline-4-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid;2,2,2-trifluoroacetic acid

C21H22F3N3O5 — CID 154842205

IUPAC7-[2-(dimethylamino)quinoline-4-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCN(C)c1cc(C(=O)N2C3CCC2C(C(=O)O)C3)c2ccccc2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21N3O3.C2HF3O2/c1-21(2)17-10-13(12-5-3-4-6-15(12)20-17)18(23)22-11-7-8-16(22)14(9-11)19(24)25;3-2(4,5)1(6)7/h3-6,10-11,14,16H,7-9H2,1-2H3,(H,24,25);(H,6,7)
InChIKeyAYPURCLTXYRHIZ-UHFFFAOYSA-N
MW453.42 g/mol
LogP3.01
Rot. Bonds3

About 7-[2-(dimethylamino)quinoline-4-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid;2,2,2-trifluoroacetic acid

7-[2-(dimethylamino)quinoline-4-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 154842205) has the molecular formula C21H22F3N3O5 and a molecular weight of 453.42 g/mol. Its IUPAC name is 7-[2-(dimethylamino)quinoline-4-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-[2-(dimethylamino)quinoline-4-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID154842205
Molecular FormulaC21H22F3N3O5
Molecular Weight453.42 g/mol
Exact Mass453.15
IUPAC Name7-[2-(dimethylamino)quinoline-4-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCN(C)c1cc(C(=O)N2C3CCC2C(C(=O)O)C3)c2ccccc2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21N3O3.C2HF3O2/c1-21(2)17-10-13(12-5-3-4-6-15(12)20-17)18(23)22-11-7-8-16(22)14(9-11)19(24)25;3-2(4,5)1(6)7/h3-6,10-11,14,16H,7-9H2,1-2H3,(H,24,25);(H,6,7)
InChIKeyAYPURCLTXYRHIZ-UHFFFAOYSA-N
XLogP3.01
TPSA111.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-[2-(dimethylamino)quinoline-4-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[2-(dimethylamino)quinoline-4-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-[2-(dimethylamino)quinoline-4-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 154842205) is 7-[2-(dimethylamino)quinoline-4-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-[2-(dimethylamino)quinoline-4-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-[2-(dimethylamino)quinoline-4-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid;2,2,2-trifluoroacetic acid is CN(C)c1cc(C(=O)N2C3CCC2C(C(=O)O)C3)c2ccccc2n1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-[2-(dimethylamino)quinoline-4-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is AYPURCLTXYRHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3.C2HF3O2/c1-21(2)17-10-13(12-5-3-4-6-15(12)20-17)18(23)22-11-7-8-16(22)14(9-11)19(24)25;3-2(4,5)1(6)7/h3-6,10-11,14,16H,7-9H2,1-2H3,(H,24,25);(H,6,7).
What are the key properties of 7-[2-(dimethylamino)quinoline-4-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid;2,2,2-trifluoroacetic acid?
7-[2-(dimethylamino)quinoline-4-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 453.42 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(dimethylamino)quinoline-4-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154842205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).