methyl 4-[8-[[1-methyl-6-(2-methylpyrrolidin-1-yl)pyridin-1-ium-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate

C25H27N6O2+ — CID 123511256

IUPACmethyl 4-[8-[[1-methyl-6-(2-methylpyrrolidin-1-yl)pyridin-1-ium-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(Nc3cccc(N4CCCC4C)[n+]3C)c3ncnn3c2)cc1
InChIInChI=1S/C25H26N6O2/c1-17-6-5-13-30(17)23-8-4-7-22(29(23)2)28-21-14-20(15-31-24(21)26-16-27-31)18-9-11-19(12-10-18)25(32)33-3/h4,7-12,14-17H,5-6,13H2,1-3H3/p+1
InChIKeyOWYVTXHNCIOMFP-UHFFFAOYSA-O
MW443.53 g/mol
LogP3.74
Rot. Bonds5

About methyl 4-[8-[[1-methyl-6-(2-methylpyrrolidin-1-yl)pyridin-1-ium-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate

methyl 4-[8-[[1-methyl-6-(2-methylpyrrolidin-1-yl)pyridin-1-ium-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate (PubChem CID 123511256) has the molecular formula C25H27N6O2+ and a molecular weight of 443.53 g/mol. Its IUPAC name is methyl 4-[8-[[1-methyl-6-(2-methylpyrrolidin-1-yl)pyridin-1-ium-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[8-[[1-methyl-6-(2-methylpyrrolidin-1-yl)pyridin-1-ium-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate
PubChem CID123511256
Molecular FormulaC25H27N6O2+
Molecular Weight443.53 g/mol
Exact Mass443.22
IUPAC Namemethyl 4-[8-[[1-methyl-6-(2-methylpyrrolidin-1-yl)pyridin-1-ium-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(Nc3cccc(N4CCCC4C)[n+]3C)c3ncnn3c2)cc1
InChIInChI=1S/C25H26N6O2/c1-17-6-5-13-30(17)23-8-4-7-22(29(23)2)28-21-14-20(15-31-24(21)26-16-27-31)18-9-11-19(12-10-18)25(32)33-3/h4,7-12,14-17H,5-6,13H2,1-3H3/p+1
InChIKeyOWYVTXHNCIOMFP-UHFFFAOYSA-O
XLogP3.74
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl 4-[8-[[1-methyl-6-(2-methylpyrrolidin-1-yl)pyridin-1-ium-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate 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

Ethyl 4-[3-[2-oxo-2-[(5-phenyl-2-pyridinyl)amino]ethyl]-5-pyridin-4-yltriazol-4-yl]benzoate
CID 134131920
4-[6-[(4-Hydroxycyclohexyl)amino]imidazo[1,2-b]pyridazin-3-yl]benzoic acid
CID 24996719
4-[6-(Cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzoic acid
CID 44573514
methyl 3-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]benzoate
CID 54767418
methyl 4-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]benzoate
CID 54771763
4-methyl-5-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
CID 57331668
4-[[8-(2-Propan-2-yl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 59199136
US10501449, Example 244-II
CID 137351184
US10501449, Example 2-I
CID 137351580
4-(6-{[(1R)-1-(hydroxymethyl)propyl]amino}imidazo[1,2-b]pyridazin-3-yl)benzoic acid
CID 24180718
Methyl 4-[[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzoate
CID 4429285
Ethyl 3-methyl-6-phenyl-1-pyridin-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate
CID 5114916

Frequently Asked Questions

What is the IUPAC name of methyl 4-[8-[[1-methyl-6-(2-methylpyrrolidin-1-yl)pyridin-1-ium-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate?
The IUPAC name of methyl 4-[8-[[1-methyl-6-(2-methylpyrrolidin-1-yl)pyridin-1-ium-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate (CID 123511256) is methyl 4-[8-[[1-methyl-6-(2-methylpyrrolidin-1-yl)pyridin-1-ium-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate.
What is the SMILES notation for methyl 4-[8-[[1-methyl-6-(2-methylpyrrolidin-1-yl)pyridin-1-ium-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate?
The canonical SMILES for methyl 4-[8-[[1-methyl-6-(2-methylpyrrolidin-1-yl)pyridin-1-ium-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate is COC(=O)c1ccc(-c2cc(Nc3cccc(N4CCCC4C)[n+]3C)c3ncnn3c2)cc1.
What is the InChIKey of methyl 4-[8-[[1-methyl-6-(2-methylpyrrolidin-1-yl)pyridin-1-ium-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate?
The InChIKey is OWYVTXHNCIOMFP-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H26N6O2/c1-17-6-5-13-30(17)23-8-4-7-22(29(23)2)28-21-14-20(15-31-24(21)26-16-27-31)18-9-11-19(12-10-18)25(32)33-3/h4,7-12,14-17H,5-6,13H2,1-3H3/p+1.
What are the key properties of methyl 4-[8-[[1-methyl-6-(2-methylpyrrolidin-1-yl)pyridin-1-ium-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate?
methyl 4-[8-[[1-methyl-6-(2-methylpyrrolidin-1-yl)pyridin-1-ium-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate has a molecular weight of 443.53 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[8-[[1-methyl-6-(2-methylpyrrolidin-1-yl)pyridin-1-ium-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate is sourced from PubChem (CID 123511256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).