2-[[1-[2-methyl-4-[2-[[6-(pyrazol-1-ylmethyl)-3-pyridinyl]methyl]pyridine-4-carbonyl]oxybutyl]-6-(pyrazol-1-ylmethyl)pyridin-1-ium-3-yl]methyl]pyridine-4-carboxylic acid

C37H37N8O4+ — CID 123278917

IUPAC2-[[1-[2-methyl-4-[2-[[6-(pyrazol-1-ylmethyl)-3-pyridinyl]methyl]pyridine-4-carbonyl]oxybutyl]-6-(pyrazol-1-ylmethyl)pyridin-1-ium-3-yl]methyl]pyridine-4-carboxylic acid
SMILESCC(CCOC(=O)c1ccnc(Cc2ccc(Cn3cccn3)nc2)c1)C[n+]1cc(Cc2cc(C(=O)O)ccn2)ccc1Cn1cccn1
InChIInChI=1S/C37H36N8O4/c1-27(23-43-24-29(5-7-35(43)26-45-16-3-12-42-45)19-34-20-30(36(46)47)8-13-38-34)10-17-49-37(48)31-9-14-39-33(21-31)18-28-4-6-32(40-22-28)25-44-15-2-11-41-44/h2-9,11-16,20-22,24,27H,10,17-19,23,25-26H2,1H3/p+1
InChIKeyFAUYOOWAAFQZIH-UHFFFAOYSA-O
MW657.76 g/mol
LogP4.41
Rot. Bonds15

About 2-[[1-[2-methyl-4-[2-[[6-(pyrazol-1-ylmethyl)-3-pyridinyl]methyl]pyridine-4-carbonyl]oxybutyl]-6-(pyrazol-1-ylmethyl)pyridin-1-ium-3-yl]methyl]pyridine-4-carboxylic acid

2-[[1-[2-methyl-4-[2-[[6-(pyrazol-1-ylmethyl)-3-pyridinyl]methyl]pyridine-4-carbonyl]oxybutyl]-6-(pyrazol-1-ylmethyl)pyridin-1-ium-3-yl]methyl]pyridine-4-carboxylic acid (PubChem CID 123278917) has the molecular formula C37H37N8O4+ and a molecular weight of 657.76 g/mol. Its IUPAC name is 2-[[1-[2-methyl-4-[2-[[6-(pyrazol-1-ylmethyl)-3-pyridinyl]methyl]pyridine-4-carbonyl]oxybutyl]-6-(pyrazol-1-ylmethyl)pyridin-1-ium-3-yl]methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[1-[2-methyl-4-[2-[[6-(pyrazol-1-ylmethyl)-3-pyridinyl]methyl]pyridine-4-carbonyl]oxybutyl]-6-(pyrazol-1-ylmethyl)pyridin-1-ium-3-yl]methyl]pyridine-4-carboxylic acid
PubChem CID123278917
Molecular FormulaC37H37N8O4+
Molecular Weight657.76 g/mol
Exact Mass657.29
IUPAC Name2-[[1-[2-methyl-4-[2-[[6-(pyrazol-1-ylmethyl)-3-pyridinyl]methyl]pyridine-4-carbonyl]oxybutyl]-6-(pyrazol-1-ylmethyl)pyridin-1-ium-3-yl]methyl]pyridine-4-carboxylic acid
SMILESCC(CCOC(=O)c1ccnc(Cc2ccc(Cn3cccn3)nc2)c1)C[n+]1cc(Cc2cc(C(=O)O)ccn2)ccc1Cn1cccn1
InChIInChI=1S/C37H36N8O4/c1-27(23-43-24-29(5-7-35(43)26-45-16-3-12-42-45)19-34-20-30(36(46)47)8-13-38-34)10-17-49-37(48)31-9-14-39-33(21-31)18-28-4-6-32(40-22-28)25-44-15-2-11-41-44/h2-9,11-16,20-22,24,27H,10,17-19,23,25-26H2,1H3/p+1
InChIKeyFAUYOOWAAFQZIH-UHFFFAOYSA-O
XLogP4.41
TPSA141.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.76
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[1-[2-methyl-4-[2-[[6-(pyrazol-1-ylmethyl)-3-pyridinyl]methyl]pyridine-4-carbonyl]oxybutyl]-6-(pyrazol-1-ylmethyl)pyridin-1-ium-3-yl]methyl]pyridine-4-carboxylic acid with MolForge

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Related Compounds

6-Methyl-1-[1-(oxan-4-yl)pyrazol-4-yl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid
CID 138733374
Lithium;ethyl 6-methyl-7-[1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate;methane;6-methyl-7-[1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylic acid;hydroxide
CID 157724655
3-[3-Pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid;3-[5-pyridin-3-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
CID 158631057
6-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[2-(trifluoromethyl)-4-pyridinyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate
CID 167675347
6-Methyl-1-[1-(oxan-4-yl)pyrazol-4-yl]-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid
CID 175336988
5-[6-(4,4-Difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1-methylpyrazole-3-carboxylic acid;ethyl 5-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1-methylpyrazole-3-carboxylate
CID 175894505
Ethyl 2-(4-fluorophenyl)-3-[5-(hydroxymethyl)-1-phenylpyrazol-3-yl]pyrazolo[1,5-a]pyridine-5-carboxylate
CID 44479628
4-[4-[1-Methyl-3-(6-methyl-2-pyridinyl)pyrazol-4-yl]-2-pyridinyl]benzoic acid
CID 58612141
Copper;bis(octan-2-yl 2-(4-octan-2-yloxycarbonyl-2-pyridinyl)pyridine-4-carboxylate)
CID 59288937
2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;octyl 2-(4-octoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);isothiocyanate;thiocyanate
CID 59469751
2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;hexadecyl 2-(4-hexadecoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);isothiocyanate;thiocyanate
CID 59469752
Ethyl 2-[4-ethoxycarbonyl-6-(4-nonadecyl-2-pyridinyl)-2-pyridinyl]-6-(4-nonadecyl-2-pyridinyl)pyridine-4-carboxylate
CID 60016028

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-methyl-4-[2-[[6-(pyrazol-1-ylmethyl)-3-pyridinyl]methyl]pyridine-4-carbonyl]oxybutyl]-6-(pyrazol-1-ylmethyl)pyridin-1-ium-3-yl]methyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[[1-[2-methyl-4-[2-[[6-(pyrazol-1-ylmethyl)-3-pyridinyl]methyl]pyridine-4-carbonyl]oxybutyl]-6-(pyrazol-1-ylmethyl)pyridin-1-ium-3-yl]methyl]pyridine-4-carboxylic acid (CID 123278917) is 2-[[1-[2-methyl-4-[2-[[6-(pyrazol-1-ylmethyl)-3-pyridinyl]methyl]pyridine-4-carbonyl]oxybutyl]-6-(pyrazol-1-ylmethyl)pyridin-1-ium-3-yl]methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[1-[2-methyl-4-[2-[[6-(pyrazol-1-ylmethyl)-3-pyridinyl]methyl]pyridine-4-carbonyl]oxybutyl]-6-(pyrazol-1-ylmethyl)pyridin-1-ium-3-yl]methyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[[1-[2-methyl-4-[2-[[6-(pyrazol-1-ylmethyl)-3-pyridinyl]methyl]pyridine-4-carbonyl]oxybutyl]-6-(pyrazol-1-ylmethyl)pyridin-1-ium-3-yl]methyl]pyridine-4-carboxylic acid is CC(CCOC(=O)c1ccnc(Cc2ccc(Cn3cccn3)nc2)c1)C[n+]1cc(Cc2cc(C(=O)O)ccn2)ccc1Cn1cccn1.
What is the InChIKey of 2-[[1-[2-methyl-4-[2-[[6-(pyrazol-1-ylmethyl)-3-pyridinyl]methyl]pyridine-4-carbonyl]oxybutyl]-6-(pyrazol-1-ylmethyl)pyridin-1-ium-3-yl]methyl]pyridine-4-carboxylic acid?
The InChIKey is FAUYOOWAAFQZIH-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H36N8O4/c1-27(23-43-24-29(5-7-35(43)26-45-16-3-12-42-45)19-34-20-30(36(46)47)8-13-38-34)10-17-49-37(48)31-9-14-39-33(21-31)18-28-4-6-32(40-22-28)25-44-15-2-11-41-44/h2-9,11-16,20-22,24,27H,10,17-19,23,25-26H2,1H3/p+1.
What are the key properties of 2-[[1-[2-methyl-4-[2-[[6-(pyrazol-1-ylmethyl)-3-pyridinyl]methyl]pyridine-4-carbonyl]oxybutyl]-6-(pyrazol-1-ylmethyl)pyridin-1-ium-3-yl]methyl]pyridine-4-carboxylic acid?
2-[[1-[2-methyl-4-[2-[[6-(pyrazol-1-ylmethyl)-3-pyridinyl]methyl]pyridine-4-carbonyl]oxybutyl]-6-(pyrazol-1-ylmethyl)pyridin-1-ium-3-yl]methyl]pyridine-4-carboxylic acid has a molecular weight of 657.76 g/mol, XLogP of 4.41, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-methyl-4-[2-[[6-(pyrazol-1-ylmethyl)-3-pyridinyl]methyl]pyridine-4-carbonyl]oxybutyl]-6-(pyrazol-1-ylmethyl)pyridin-1-ium-3-yl]methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 123278917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).