potassium trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate

C22H30KN5O5 — CID 165157869

IUPACpotassium trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate
SMILESCCCN(C)C(=O)OCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)[O-])C3)c(C)n2)nnn1C.[K+]
InChIInChI=1S/C22H31N5O5.K/c1-5-11-26(3)22(30)31-13-18-20(24-25-27(18)4)17-9-10-19(14(2)23-17)32-16-8-6-7-15(12-16)21(28)29;/h9-10,15-16H,5-8,11-13H2,1-4H3,(H,28,29);/q;+1/p-1/t15-,16-;/m0./s1
InChIKeyMGLUQSNCBJSZCY-MOGJOVFKSA-M
MW483.61 g/mol
LogP-1.14
Rot. Bonds8

About potassium trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate

potassium trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate (PubChem CID 165157869) has the molecular formula C22H30KN5O5 and a molecular weight of 483.61 g/mol. Its IUPAC name is potassium trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namepotassium trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate
PubChem CID165157869
Molecular FormulaC22H30KN5O5
Molecular Weight483.61 g/mol
Exact Mass483.19
IUPAC Namepotassium trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate
SMILESCCCN(C)C(=O)OCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)[O-])C3)c(C)n2)nnn1C.[K+]
InChIInChI=1S/C22H31N5O5.K/c1-5-11-26(3)22(30)31-13-18-20(24-25-27(18)4)17-9-10-19(14(2)23-17)32-16-8-6-7-15(12-16)21(28)29;/h9-10,15-16H,5-8,11-13H2,1-4H3,(H,28,29);/q;+1/p-1/t15-,16-;/m0./s1
InChIKeyMGLUQSNCBJSZCY-MOGJOVFKSA-M
XLogP-1.14
TPSA122.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 5-1.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of potassium trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate?
The IUPAC name of 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) is potassium trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate.
What is the SMILES notation for potassium trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate?
The canonical SMILES for potassium trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate is CCCN(C)C(=O)OCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)[O-])C3)c(C)n2)nnn1C.[K+].
What is the InChIKey of potassium trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate?
The InChIKey is MGLUQSNCBJSZCY-MOGJOVFKSA-M. The full InChI is InChI=1S/C22H31N5O5.K/c1-5-11-26(3)22(30)31-13-18-20(24-25-27(18)4)17-9-10-19(14(2)23-17)32-16-8-6-7-15(12-16)21(28)29;/h9-10,15-16H,5-8,11-13H2,1-4H3,(H,28,29);/q;+1/p-1/t15-,16-;/m0./s1.
What are the key properties of potassium trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate?
potassium trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate has a molecular weight of 483.61 g/mol, XLogP of -1.14, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for potassium trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 165157869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).