3-[(3,4-dimethoxyphenyl)methyl]-1-[2-(1H-imidazol-5-yl)ethyl]-5-[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazole

C22H27N5O3 — CID 155493685

IUPAC3-[(3,4-dimethoxyphenyl)methyl]-1-[2-(1H-imidazol-5-yl)ethyl]-5-[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazole
SMILESCOc1ccc(Cc2nc([C@@H]3C[C@@H]4CC[C@H]3O4)n(CCc3cnc[nH]3)n2)cc1OC
InChIInChI=1S/C22H27N5O3/c1-28-19-5-3-14(9-20(19)29-2)10-21-25-22(17-11-16-4-6-18(17)30-16)27(26-21)8-7-15-12-23-13-24-15/h3,5,9,12-13,16-18H,4,6-8,10-11H2,1-2H3,(H,23,24)/t16-,17+,18+/m0/s1
InChIKeyCATYIFHUVHWDAZ-RCCFBDPRSA-N
MW409.49 g/mol
LogP2.89
Rot. Bonds8

About 3-[(3,4-dimethoxyphenyl)methyl]-1-[2-(1H-imidazol-5-yl)ethyl]-5-[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazole

3-[(3,4-dimethoxyphenyl)methyl]-1-[2-(1H-imidazol-5-yl)ethyl]-5-[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazole (PubChem CID 155493685) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenyl)methyl]-1-[2-(1H-imidazol-5-yl)ethyl]-5-[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3,4-dimethoxyphenyl)methyl]-1-[2-(1H-imidazol-5-yl)ethyl]-5-[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazole
PubChem CID155493685
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name3-[(3,4-dimethoxyphenyl)methyl]-1-[2-(1H-imidazol-5-yl)ethyl]-5-[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazole
SMILESCOc1ccc(Cc2nc([C@@H]3C[C@@H]4CC[C@H]3O4)n(CCc3cnc[nH]3)n2)cc1OC
InChIInChI=1S/C22H27N5O3/c1-28-19-5-3-14(9-20(19)29-2)10-21-25-22(17-11-16-4-6-18(17)30-16)27(26-21)8-7-15-12-23-13-24-15/h3,5,9,12-13,16-18H,4,6-8,10-11H2,1-2H3,(H,23,24)/t16-,17+,18+/m0/s1
InChIKeyCATYIFHUVHWDAZ-RCCFBDPRSA-N
XLogP2.89
TPSA87.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(3,4-dimethoxyphenyl)methyl]-1-[2-(1H-imidazol-5-yl)ethyl]-5-[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazole with MolForge

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Related Compounds

3-[(3,4-dimethoxyphenyl)methyl]-5-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazole
CID 95907115
(1S,2S,4S)-2-amino-4-[5-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclopentan-1-ol
CID 155498936
2-[3-[(2-methoxyphenyl)methyl]-5-[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazol-1-yl]pyridine
CID 155507844
5-[2-(4-methoxyphenyl)ethyl]-1H-imidazole
CID 91318795
5-cyclopropyl-1-[2-(1H-imidazol-5-yl)ethyl]-3-(oxolan-3-yl)-1,2,4-triazole
CID 74250871
5-(5-cyclopropyl-1-methylpyrazol-3-yl)-3-[(3,4-dimethoxyphenyl)methyl]-1-(2-methoxyethyl)-1,2,4-triazole
CID 146043625
[5-[(3,4-dimethoxyphenyl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine
CID 131901923
5-[(3,4-dimethoxyphenyl)methyl]-2H-tetrazole
CID 684046
2-[3-[(3,4-dimethoxyphenyl)methyl]-5-[(1S)-1-(methylamino)ethyl]-1,2,4-triazol-1-yl]ethanol
CID 72908223
3-[(3,4-dimethoxyphenyl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole
CID 119948333
(1R,2R,4S)-4-[2-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-1,2,4-triazol-3-yl]-2-propoxycyclohexan-1-amine
CID 166624359
3-[2-(1H-imidazol-5-yl)ethyl]-2-(2,4,6-trimethoxyphenyl)-1,3-thiazolidin-4-one
CID 23939955

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-1-[2-(1H-imidazol-5-yl)ethyl]-5-[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazole?
The IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-1-[2-(1H-imidazol-5-yl)ethyl]-5-[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazole (CID 155493685) is 3-[(3,4-dimethoxyphenyl)methyl]-1-[2-(1H-imidazol-5-yl)ethyl]-5-[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazole.
What is the SMILES notation for 3-[(3,4-dimethoxyphenyl)methyl]-1-[2-(1H-imidazol-5-yl)ethyl]-5-[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazole?
The canonical SMILES for 3-[(3,4-dimethoxyphenyl)methyl]-1-[2-(1H-imidazol-5-yl)ethyl]-5-[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazole is COc1ccc(Cc2nc([C@@H]3C[C@@H]4CC[C@H]3O4)n(CCc3cnc[nH]3)n2)cc1OC.
What is the InChIKey of 3-[(3,4-dimethoxyphenyl)methyl]-1-[2-(1H-imidazol-5-yl)ethyl]-5-[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazole?
The InChIKey is CATYIFHUVHWDAZ-RCCFBDPRSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-28-19-5-3-14(9-20(19)29-2)10-21-25-22(17-11-16-4-6-18(17)30-16)27(26-21)8-7-15-12-23-13-24-15/h3,5,9,12-13,16-18H,4,6-8,10-11H2,1-2H3,(H,23,24)/t16-,17+,18+/m0/s1.
What are the key properties of 3-[(3,4-dimethoxyphenyl)methyl]-1-[2-(1H-imidazol-5-yl)ethyl]-5-[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazole?
3-[(3,4-dimethoxyphenyl)methyl]-1-[2-(1H-imidazol-5-yl)ethyl]-5-[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazole has a molecular weight of 409.49 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxyphenyl)methyl]-1-[2-(1H-imidazol-5-yl)ethyl]-5-[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazole is sourced from PubChem (CID 155493685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).