trans-methyl (1S,3S)-3-[[6-[5-[[butyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-cyclobutyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate

C27H39N5O5 — CID 168931759

IUPACtrans-methyl (1S,3S)-3-[[6-[5-[[butyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-cyclobutyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate
SMILESCCCCN(C)C(=O)OCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)OC)C3)c(C3CCC3)n2)nnn1C
InChIInChI=1S/C27H39N5O5/c1-5-6-15-31(2)27(34)36-17-22-25(29-30-32(22)3)21-13-14-23(24(28-21)18-9-7-10-18)37-20-12-8-11-19(16-20)26(33)35-4/h13-14,18-20H,5-12,15-17H2,1-4H3/t19-,20-/m0/s1
InChIKeyOKWLUQDLVYIXSS-PMACEKPBSA-N
MW513.64 g/mol
LogP4.62
Rot. Bonds10

About trans-methyl (1S,3S)-3-[[6-[5-[[butyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-cyclobutyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate

trans-methyl (1S,3S)-3-[[6-[5-[[butyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-cyclobutyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate (PubChem CID 168931759) has the molecular formula C27H39N5O5 and a molecular weight of 513.64 g/mol. Its IUPAC name is trans-methyl (1S,3S)-3-[[6-[5-[[butyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-cyclobutyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,3S)-3-[[6-[5-[[butyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-cyclobutyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate
PubChem CID168931759
Molecular FormulaC27H39N5O5
Molecular Weight513.64 g/mol
Exact Mass513.30
IUPAC Nametrans-methyl (1S,3S)-3-[[6-[5-[[butyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-cyclobutyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate
SMILESCCCCN(C)C(=O)OCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)OC)C3)c(C3CCC3)n2)nnn1C
InChIInChI=1S/C27H39N5O5/c1-5-6-15-31(2)27(34)36-17-22-25(29-30-32(22)3)21-13-14-23(24(28-21)18-9-7-10-18)37-20-12-8-11-19(16-20)26(33)35-4/h13-14,18-20H,5-12,15-17H2,1-4H3/t19-,20-/m0/s1
InChIKeyOKWLUQDLVYIXSS-PMACEKPBSA-N
XLogP4.62
TPSA108.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

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
trans-(1S,3S)-3-[[2-cyclopropyl-6-[1-methyl-5-[[methyl(2,2,2-trifluoroethyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 168931787
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
trans-methyl (1S,3S)-3-[[6-[5-(2-aminoethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 138719628
CID 158872840
CID 158872840
[5-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-3-methyltriazol-4-yl]methyl N-(3-fluorobutyl)-N-methylcarbamate
CID 154935891
trans-(1S,3S)-3-[[6-[5-[[but-1-en-2-yl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 146426439
[5-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-3-methyltriazol-4-yl]methyl N-(3-fluoro-3-methylbutyl)-N-methylcarbamate
CID 154936017
trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[methyl-[4-(4-nitrophenyl)sulfonyloxybutyl]carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 175360597
[5-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-3-methyltriazol-4-yl]methyl N-ethyl-N-propylcarbamate
CID 154935976
trans-(1S,3S)-3-[[6-[5-[[hydroxy-[methyl(propyl)amino]methoxy]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 166762760
(3S)-3-[[6-[5-[[[butyl(methyl)sulfamoyl]-methylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 146597354

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,3S)-3-[[6-[5-[[butyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-cyclobutyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (1S,3S)-3-[[6-[5-[[butyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-cyclobutyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate (CID 168931759) is trans-methyl (1S,3S)-3-[[6-[5-[[butyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-cyclobutyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,3S)-3-[[6-[5-[[butyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-cyclobutyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,3S)-3-[[6-[5-[[butyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-cyclobutyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate is CCCCN(C)C(=O)OCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)OC)C3)c(C3CCC3)n2)nnn1C.
What is the InChIKey of trans-methyl (1S,3S)-3-[[6-[5-[[butyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-cyclobutyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate?
The InChIKey is OKWLUQDLVYIXSS-PMACEKPBSA-N. The full InChI is InChI=1S/C27H39N5O5/c1-5-6-15-31(2)27(34)36-17-22-25(29-30-32(22)3)21-13-14-23(24(28-21)18-9-7-10-18)37-20-12-8-11-19(16-20)26(33)35-4/h13-14,18-20H,5-12,15-17H2,1-4H3/t19-,20-/m0/s1.
What are the key properties of trans-methyl (1S,3S)-3-[[6-[5-[[butyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-cyclobutyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate?
trans-methyl (1S,3S)-3-[[6-[5-[[butyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-cyclobutyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate has a molecular weight of 513.64 g/mol, XLogP of 4.62, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,3S)-3-[[6-[5-[[butyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-cyclobutyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 168931759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).