trans-(1S,3S)-3-[[6-[5-[(6-methoxypyrazin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C22H26N6O5 — CID 158852800

IUPACtrans-(1S,3S)-3-[[6-[5-[(6-methoxypyrazin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCOc1cncc(OCc2c(-c3ccc(O[C@H]4CCC[C@H](C(=O)O)C4)c(C)n3)nnn2C)n1
InChIInChI=1S/C22H26N6O5/c1-13-18(33-15-6-4-5-14(9-15)22(29)30)8-7-16(24-13)21-17(28(2)27-26-21)12-32-20-11-23-10-19(25-20)31-3/h7-8,10-11,14-15H,4-6,9,12H2,1-3H3,(H,29,30)/t14-,15-/m0/s1
InChIKeyIZRCYEQUYVNRRK-GJZGRUSLSA-N
MW454.49 g/mol
LogP2.59
Rot. Bonds8

About trans-(1S,3S)-3-[[6-[5-[(6-methoxypyrazin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[[6-[5-[(6-methoxypyrazin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 158852800) has the molecular formula C22H26N6O5 and a molecular weight of 454.49 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[6-[5-[(6-methoxypyrazin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[6-[5-[(6-methoxypyrazin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID158852800
Molecular FormulaC22H26N6O5
Molecular Weight454.49 g/mol
Exact Mass454.20
IUPAC Nametrans-(1S,3S)-3-[[6-[5-[(6-methoxypyrazin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCOc1cncc(OCc2c(-c3ccc(O[C@H]4CCC[C@H](C(=O)O)C4)c(C)n3)nnn2C)n1
InChIInChI=1S/C22H26N6O5/c1-13-18(33-15-6-4-5-14(9-15)22(29)30)8-7-16(24-13)21-17(28(2)27-26-21)12-32-20-11-23-10-19(25-20)31-3/h7-8,10-11,14-15H,4-6,9,12H2,1-3H3,(H,29,30)/t14-,15-/m0/s1
InChIKeyIZRCYEQUYVNRRK-GJZGRUSLSA-N
XLogP2.59
TPSA134.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[6-[5-[(6-methoxypyrazin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[[6-[5-[(6-methoxypyrazin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 158852800) is trans-(1S,3S)-3-[[6-[5-[(6-methoxypyrazin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[[6-[5-[(6-methoxypyrazin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[[6-[5-[(6-methoxypyrazin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is COc1cncc(OCc2c(-c3ccc(O[C@H]4CCC[C@H](C(=O)O)C4)c(C)n3)nnn2C)n1.
What is the InChIKey of trans-(1S,3S)-3-[[6-[5-[(6-methoxypyrazin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is IZRCYEQUYVNRRK-GJZGRUSLSA-N. The full InChI is InChI=1S/C22H26N6O5/c1-13-18(33-15-6-4-5-14(9-15)22(29)30)8-7-16(24-13)21-17(28(2)27-26-21)12-32-20-11-23-10-19(25-20)31-3/h7-8,10-11,14-15H,4-6,9,12H2,1-3H3,(H,29,30)/t14-,15-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[[6-[5-[(6-methoxypyrazin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[[6-[5-[(6-methoxypyrazin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 454.49 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[[6-[5-[(6-methoxypyrazin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 158852800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).