trans-methyl (1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(6-propylpyrazin-2-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate

C25H33N7O3 — CID 155678564

IUPACtrans-methyl (1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(6-propylpyrazin-2-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate
SMILESCCCc1cncc(NCc2c(-c3ccc(O[C@H]4CCC[C@H](C(=O)OC)C4)c(C)n3)nnn2C)n1
InChIInChI=1S/C25H33N7O3/c1-5-7-18-13-26-15-23(29-18)27-14-21-24(30-31-32(21)3)20-10-11-22(16(2)28-20)35-19-9-6-8-17(12-19)25(33)34-4/h10-11,13,15,17,19H,5-9,12,14H2,1-4H3,(H,27,29)/t17-,19-/m0/s1
InChIKeyQNJUHTAQKLYJLK-HKUYNNGSSA-N
MW479.59 g/mol
LogP3.65
Rot. Bonds9

About trans-methyl (1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(6-propylpyrazin-2-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate

trans-methyl (1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(6-propylpyrazin-2-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate (PubChem CID 155678564) has the molecular formula C25H33N7O3 and a molecular weight of 479.59 g/mol. Its IUPAC name is trans-methyl (1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(6-propylpyrazin-2-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(6-propylpyrazin-2-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate
PubChem CID155678564
Molecular FormulaC25H33N7O3
Molecular Weight479.59 g/mol
Exact Mass479.26
IUPAC Nametrans-methyl (1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(6-propylpyrazin-2-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate
SMILESCCCc1cncc(NCc2c(-c3ccc(O[C@H]4CCC[C@H](C(=O)OC)C4)c(C)n3)nnn2C)n1
InChIInChI=1S/C25H33N7O3/c1-5-7-18-13-26-15-23(29-18)27-14-21-24(30-31-32(21)3)20-10-11-22(16(2)28-20)35-19-9-6-8-17(12-19)25(33)34-4/h10-11,13,15,17,19H,5-9,12,14H2,1-4H3,(H,27,29)/t17-,19-/m0/s1
InChIKeyQNJUHTAQKLYJLK-HKUYNNGSSA-N
XLogP3.65
TPSA116.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.59
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(6-propylpyrazin-2-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(6-propylpyrazin-2-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate (CID 155678564) is trans-methyl (1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(6-propylpyrazin-2-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(6-propylpyrazin-2-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(6-propylpyrazin-2-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate is CCCc1cncc(NCc2c(-c3ccc(O[C@H]4CCC[C@H](C(=O)OC)C4)c(C)n3)nnn2C)n1.
What is the InChIKey of trans-methyl (1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(6-propylpyrazin-2-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate?
The InChIKey is QNJUHTAQKLYJLK-HKUYNNGSSA-N. The full InChI is InChI=1S/C25H33N7O3/c1-5-7-18-13-26-15-23(29-18)27-14-21-24(30-31-32(21)3)20-10-11-22(16(2)28-20)35-19-9-6-8-17(12-19)25(33)34-4/h10-11,13,15,17,19H,5-9,12,14H2,1-4H3,(H,27,29)/t17-,19-/m0/s1.
What are the key properties of trans-methyl (1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(6-propylpyrazin-2-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate?
trans-methyl (1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(6-propylpyrazin-2-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate has a molecular weight of 479.59 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(6-propylpyrazin-2-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 155678564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).