2-[1-[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]pyrrolidin-3-yl]butanoic acid

C24H36N6O4 — CID 174213908

IUPAC2-[1-[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]pyrrolidin-3-yl]butanoic acid
SMILESCCCN(C)C(=O)OCc1c(-c2ccc(N3CCC(C(CC)C(=O)O)C3)c(CC)n2)nnn1C
InChIInChI=1S/C24H36N6O4/c1-6-12-28(4)24(33)34-15-21-22(26-27-29(21)5)19-9-10-20(18(8-3)25-19)30-13-11-16(14-30)17(7-2)23(31)32/h9-10,16-17H,6-8,11-15H2,1-5H3,(H,31,32)
InChIKeyFDFLILBFPUDDIN-UHFFFAOYSA-N
MW472.59 g/mol
LogP3.36
Rot. Bonds10

About 2-[1-[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]pyrrolidin-3-yl]butanoic acid

2-[1-[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]pyrrolidin-3-yl]butanoic acid (PubChem CID 174213908) has the molecular formula C24H36N6O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is 2-[1-[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]pyrrolidin-3-yl]butanoic acid.

Molecular Properties

Compound Name2-[1-[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]pyrrolidin-3-yl]butanoic acid
PubChem CID174213908
Molecular FormulaC24H36N6O4
Molecular Weight472.59 g/mol
Exact Mass472.28
IUPAC Name2-[1-[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]pyrrolidin-3-yl]butanoic acid
SMILESCCCN(C)C(=O)OCc1c(-c2ccc(N3CCC(C(CC)C(=O)O)C3)c(CC)n2)nnn1C
InChIInChI=1S/C24H36N6O4/c1-6-12-28(4)24(33)34-15-21-22(26-27-29(21)5)19-9-10-20(18(8-3)25-19)30-13-11-16(14-30)17(7-2)23(31)32/h9-10,16-17H,6-8,11-15H2,1-5H3,(H,31,32)
InChIKeyFDFLILBFPUDDIN-UHFFFAOYSA-N
XLogP3.36
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]pyrrolidin-3-yl]butanoic acid
CID 174213905
[5-(5-formyl-6-methyl-2-pyridinyl)-3-methyltriazol-4-yl]methyl N-methyl-N-propylcarbamate
CID 169324581
(1R,2S,4S,5S)-4-[[2-methyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-2-carboxylic acid
CID 155424683
ethyl 2-[4-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]morpholin-2-yl]acetate
CID 162730000
potassium trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 165157869
cis-(1S,3R)-3-[[2-methyl-6-[1-methyl-5-[[methyl(pentyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;cis-(1R,3S)-3-[[2-methyl-6-[1-methyl-5-[[methyl(pentyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[methyl(pentyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1R,3R)-3-[[2-methyl-6-[1-methyl-5-[[methyl(pentyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 163955599
[5-[6-ethyl-5-[(2S)-spiro[2.5]octan-2-yl]oxy-2-pyridinyl]-3-methyltriazol-4-yl]methyl N-(cyclobutylmethyl)-N-methylcarbamate
CID 145423830
ethyl 2-[(3R)-1-[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]piperidin-3-yl]acetate
CID 162729968
[5-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-3-methyltriazol-4-yl]methyl N-(3-fluorobutyl)-N-methylcarbamate
CID 154935891
ethyl 2-[1-[6-[5-[(4-cyclobutyl-1,3,5-triazin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]piperidin-3-yl]acetate
CID 175461648
[5-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-3-methyltriazol-4-yl]methyl N-ethyl-N-propylcarbamate
CID 154935976
ethyl 2-[(3R)-1-[2-ethyl-6-[1-methyl-5-[(4-pyrazol-1-ylpyrimidin-2-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
CID 169096169

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]pyrrolidin-3-yl]butanoic acid?
The IUPAC name of 2-[1-[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]pyrrolidin-3-yl]butanoic acid (CID 174213908) is 2-[1-[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]pyrrolidin-3-yl]butanoic acid.
What is the SMILES notation for 2-[1-[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]pyrrolidin-3-yl]butanoic acid?
The canonical SMILES for 2-[1-[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]pyrrolidin-3-yl]butanoic acid is CCCN(C)C(=O)OCc1c(-c2ccc(N3CCC(C(CC)C(=O)O)C3)c(CC)n2)nnn1C.
What is the InChIKey of 2-[1-[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]pyrrolidin-3-yl]butanoic acid?
The InChIKey is FDFLILBFPUDDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6O4/c1-6-12-28(4)24(33)34-15-21-22(26-27-29(21)5)19-9-10-20(18(8-3)25-19)30-13-11-16(14-30)17(7-2)23(31)32/h9-10,16-17H,6-8,11-15H2,1-5H3,(H,31,32).
What are the key properties of 2-[1-[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]pyrrolidin-3-yl]butanoic acid?
2-[1-[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]pyrrolidin-3-yl]butanoic acid has a molecular weight of 472.59 g/mol, XLogP of 3.36, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]pyrrolidin-3-yl]butanoic acid is sourced from PubChem (CID 174213908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).