trans-methyl (1S,3S)-3-[[6-[5-[(5-benzyl-2-imino-1,3,4-oxadiazol-3-yl)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate

C27H31N7O4 — CID 155668062

IUPACtrans-methyl (1S,3S)-3-[[6-[5-[(5-benzyl-2-imino-1,3,4-oxadiazol-3-yl)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate
SMILES[H]/N=c1\oc(Cc2ccccc2)nn1Cc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)OC)C3)c(C)n2)nnn1C
InChIInChI=1S/C27H31N7O4/c1-17-23(37-20-11-7-10-19(15-20)26(35)36-3)13-12-21(29-17)25-22(33(2)32-30-25)16-34-27(28)38-24(31-34)14-18-8-5-4-6-9-18/h4-6,8-9,12-13,19-20,28H,7,10-11,14-16H2,1-3H3/b28-27-/t19-,20-/m0/s1
InChIKeyFFFFGVRGUGZZDC-NURHVHRSSA-N
MW517.59 g/mol
LogP3.20
Rot. Bonds8

About trans-methyl (1S,3S)-3-[[6-[5-[(5-benzyl-2-imino-1,3,4-oxadiazol-3-yl)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate

trans-methyl (1S,3S)-3-[[6-[5-[(5-benzyl-2-imino-1,3,4-oxadiazol-3-yl)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate (PubChem CID 155668062) has the molecular formula C27H31N7O4 and a molecular weight of 517.59 g/mol. Its IUPAC name is trans-methyl (1S,3S)-3-[[6-[5-[(5-benzyl-2-imino-1,3,4-oxadiazol-3-yl)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,3S)-3-[[6-[5-[(5-benzyl-2-imino-1,3,4-oxadiazol-3-yl)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate
PubChem CID155668062
Molecular FormulaC27H31N7O4
Molecular Weight517.59 g/mol
Exact Mass517.24
IUPAC Nametrans-methyl (1S,3S)-3-[[6-[5-[(5-benzyl-2-imino-1,3,4-oxadiazol-3-yl)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate
SMILES[H]/N=c1\oc(Cc2ccccc2)nn1Cc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)OC)C3)c(C)n2)nnn1C
InChIInChI=1S/C27H31N7O4/c1-17-23(37-20-11-7-10-19(15-20)26(35)36-3)13-12-21(29-17)25-22(33(2)32-30-25)16-34-27(28)38-24(31-34)14-18-8-5-4-6-9-18/h4-6,8-9,12-13,19-20,28H,7,10-11,14-16H2,1-3H3/b28-27-/t19-,20-/m0/s1
InChIKeyFFFFGVRGUGZZDC-NURHVHRSSA-N
XLogP3.20
TPSA133.94 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.59
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze trans-methyl (1S,3S)-3-[[6-[5-[(5-benzyl-2-imino-1,3,4-oxadiazol-3-yl)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,3S)-3-[[6-[5-[(5-benzyl-2-imino-1,3,4-oxadiazol-3-yl)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (1S,3S)-3-[[6-[5-[(5-benzyl-2-imino-1,3,4-oxadiazol-3-yl)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate (CID 155668062) is trans-methyl (1S,3S)-3-[[6-[5-[(5-benzyl-2-imino-1,3,4-oxadiazol-3-yl)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,3S)-3-[[6-[5-[(5-benzyl-2-imino-1,3,4-oxadiazol-3-yl)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,3S)-3-[[6-[5-[(5-benzyl-2-imino-1,3,4-oxadiazol-3-yl)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate is [H]/N=c1\oc(Cc2ccccc2)nn1Cc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)OC)C3)c(C)n2)nnn1C.
What is the InChIKey of trans-methyl (1S,3S)-3-[[6-[5-[(5-benzyl-2-imino-1,3,4-oxadiazol-3-yl)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate?
The InChIKey is FFFFGVRGUGZZDC-NURHVHRSSA-N. The full InChI is InChI=1S/C27H31N7O4/c1-17-23(37-20-11-7-10-19(15-20)26(35)36-3)13-12-21(29-17)25-22(33(2)32-30-25)16-34-27(28)38-24(31-34)14-18-8-5-4-6-9-18/h4-6,8-9,12-13,19-20,28H,7,10-11,14-16H2,1-3H3/b28-27-/t19-,20-/m0/s1.
What are the key properties of trans-methyl (1S,3S)-3-[[6-[5-[(5-benzyl-2-imino-1,3,4-oxadiazol-3-yl)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate?
trans-methyl (1S,3S)-3-[[6-[5-[(5-benzyl-2-imino-1,3,4-oxadiazol-3-yl)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate has a molecular weight of 517.59 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,3S)-3-[[6-[5-[(5-benzyl-2-imino-1,3,4-oxadiazol-3-yl)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 155668062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).