2-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)imidazo[1,2-a]pyridin-2-yl]acetate

C19H19N3O2 — CID 39119612

IUPAC2-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)imidazo[1,2-a]pyridin-2-yl]acetate
SMILESO=C([O-])Cc1nc2ccccn2c1C[NH+]1CCc2ccccc2C1
InChIInChI=1S/C19H19N3O2/c23-19(24)11-16-17(22-9-4-3-7-18(22)20-16)13-21-10-8-14-5-1-2-6-15(14)12-21/h1-7,9H,8,10-13H2,(H,23,24)
InChIKeyGVKGOOCIGQOBBW-UHFFFAOYSA-N
MW321.38 g/mol
LogP-0.23
Rot. Bonds4

About 2-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)imidazo[1,2-a]pyridin-2-yl]acetate

2-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)imidazo[1,2-a]pyridin-2-yl]acetate (PubChem CID 39119612) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)imidazo[1,2-a]pyridin-2-yl]acetate.

Molecular Properties

Compound Name2-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)imidazo[1,2-a]pyridin-2-yl]acetate
PubChem CID39119612
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC Name2-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)imidazo[1,2-a]pyridin-2-yl]acetate
SMILESO=C([O-])Cc1nc2ccccn2c1C[NH+]1CCc2ccccc2C1
InChIInChI=1S/C19H19N3O2/c23-19(24)11-16-17(22-9-4-3-7-18(22)20-16)13-21-10-8-14-5-1-2-6-15(14)12-21/h1-7,9H,8,10-13H2,(H,23,24)
InChIKeyGVKGOOCIGQOBBW-UHFFFAOYSA-N
XLogP-0.23
TPSA61.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)imidazo[1,2-a]pyridin-2-yl]acetate with MolForge

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

Launch Full Analysis

Related Compounds

2-[3-(azepan-1-ium-1-ylmethyl)imidazo[1,2-a]pyridin-2-yl]acetate
CID 39119524
1-[(2-propan-2-ylimidazo[1,2-a]pyridin-3-yl)methyl]piperidin-1-ium-4-carboxylate
CID 39146514
5-methyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)furan-2-carboxylate
CID 42229520
2-[3-[(4-methylpiperazin-1-yl)methyl]imidazo[1,2-a]pyridin-2-yl]acetic acid
CID 82028866
1-[[2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperidin-1-ium-4-carboxylate
CID 7023786
2-[3-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-2-yl]acetic acid
CID 82028868
2-(4-chlorophenyl)-3-(piperazine-1,4-diium-1-ylmethyl)imidazo[1,2-a]pyridine
CID 7015422
2-(4-fluorophenyl)-3-(piperazine-1,4-diium-1-ylmethyl)imidazo[1,2-a]pyridine
CID 7015438
2,4-diiodo-6-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)phenolate
CID 27267159
sodium 2-[[3-(2-phenylethynyl)imidazo[1,2-a]pyridin-2-yl]methoxy]acetate
CID 73052926
2-[[3-(2-phenylethynyl)imidazo[1,2-a]pyridin-2-yl]methoxy]acetate
CID 140678681
3-[(4-methylpiperazin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carboxylic acid
CID 39121604

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)imidazo[1,2-a]pyridin-2-yl]acetate?
The IUPAC name of 2-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)imidazo[1,2-a]pyridin-2-yl]acetate (CID 39119612) is 2-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)imidazo[1,2-a]pyridin-2-yl]acetate.
What is the SMILES notation for 2-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)imidazo[1,2-a]pyridin-2-yl]acetate?
The canonical SMILES for 2-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)imidazo[1,2-a]pyridin-2-yl]acetate is O=C([O-])Cc1nc2ccccn2c1C[NH+]1CCc2ccccc2C1.
What is the InChIKey of 2-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)imidazo[1,2-a]pyridin-2-yl]acetate?
The InChIKey is GVKGOOCIGQOBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2/c23-19(24)11-16-17(22-9-4-3-7-18(22)20-16)13-21-10-8-14-5-1-2-6-15(14)12-21/h1-7,9H,8,10-13H2,(H,23,24).
What are the key properties of 2-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)imidazo[1,2-a]pyridin-2-yl]acetate?
2-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)imidazo[1,2-a]pyridin-2-yl]acetate has a molecular weight of 321.38 g/mol, XLogP of -0.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)imidazo[1,2-a]pyridin-2-yl]acetate is sourced from PubChem (CID 39119612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).