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

C24H30N6O4 — CID 155678549

IUPACtrans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(4-propoxypyrimidin-2-yl)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCCCOc1ccnc(Cc2c(-c3ccc(O[C@H]4CCC[C@H](C(=O)O)C4)c(C)n3)nnn2C)n1
InChIInChI=1S/C24H30N6O4/c1-4-12-33-22-10-11-25-21(27-22)14-19-23(28-29-30(19)3)18-8-9-20(15(2)26-18)34-17-7-5-6-16(13-17)24(31)32/h8-11,16-17H,4-7,12-14H2,1-3H3,(H,31,32)/t16-,17-/m0/s1
InChIKeyLJFCXBXHJVOXEU-IRXDYDNUSA-N
MW466.54 g/mol
LogP3.38
Rot. Bonds9

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

trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(4-propoxypyrimidin-2-yl)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 155678549) has the molecular formula C24H30N6O4 and a molecular weight of 466.54 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(4-propoxypyrimidin-2-yl)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(4-propoxypyrimidin-2-yl)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID155678549
Molecular FormulaC24H30N6O4
Molecular Weight466.54 g/mol
Exact Mass466.23
IUPAC Nametrans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(4-propoxypyrimidin-2-yl)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCCCOc1ccnc(Cc2c(-c3ccc(O[C@H]4CCC[C@H](C(=O)O)C4)c(C)n3)nnn2C)n1
InChIInChI=1S/C24H30N6O4/c1-4-12-33-22-10-11-25-21(27-22)14-19-23(28-29-30(19)3)18-8-9-20(15(2)26-18)34-17-7-5-6-16(13-17)24(31)32/h8-11,16-17H,4-7,12-14H2,1-3H3,(H,31,32)/t16-,17-/m0/s1
InChIKeyLJFCXBXHJVOXEU-IRXDYDNUSA-N
XLogP3.38
TPSA125.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(4-propoxypyrimidin-2-yl)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(4-propoxypyrimidin-2-yl)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 155678549) is trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(4-propoxypyrimidin-2-yl)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(4-propoxypyrimidin-2-yl)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(4-propoxypyrimidin-2-yl)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is CCCOc1ccnc(Cc2c(-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-[[2-methyl-6-[1-methyl-5-[(4-propoxypyrimidin-2-yl)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is LJFCXBXHJVOXEU-IRXDYDNUSA-N. The full InChI is InChI=1S/C24H30N6O4/c1-4-12-33-22-10-11-25-21(27-22)14-19-23(28-29-30(19)3)18-8-9-20(15(2)26-18)34-17-7-5-6-16(13-17)24(31)32/h8-11,16-17H,4-7,12-14H2,1-3H3,(H,31,32)/t16-,17-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(4-propoxypyrimidin-2-yl)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(4-propoxypyrimidin-2-yl)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 466.54 g/mol, XLogP of 3.38, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(4-propoxypyrimidin-2-yl)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 155678549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).