methyl 3-[3-[4-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]benzoate

C36H36N4O4 — CID 59945636

IUPACmethyl 3-[3-[4-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2nc(-c3ccc(C(c4cccc(O)c4)N4CC(C)N(Cc5ccccc5)CC4C)cc3)no2)c1
InChIInChI=1S/C36H36N4O4/c1-24-22-40(25(2)21-39(24)23-26-9-5-4-6-10-26)33(29-11-8-14-32(41)20-29)27-15-17-28(18-16-27)34-37-35(44-38-34)30-12-7-13-31(19-30)36(42)43-3/h4-20,24-25,33,41H,21-23H2,1-3H3
InChIKeyXFSUNOCQKVTAFK-UHFFFAOYSA-N
MW588.71 g/mol
LogP6.58
Rot. Bonds8

About methyl 3-[3-[4-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]benzoate

methyl 3-[3-[4-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]benzoate (PubChem CID 59945636) has the molecular formula C36H36N4O4 and a molecular weight of 588.71 g/mol. Its IUPAC name is methyl 3-[3-[4-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-[4-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]benzoate
PubChem CID59945636
Molecular FormulaC36H36N4O4
Molecular Weight588.71 g/mol
Exact Mass588.27
IUPAC Namemethyl 3-[3-[4-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2nc(-c3ccc(C(c4cccc(O)c4)N4CC(C)N(Cc5ccccc5)CC4C)cc3)no2)c1
InChIInChI=1S/C36H36N4O4/c1-24-22-40(25(2)21-39(24)23-26-9-5-4-6-10-26)33(29-11-8-14-32(41)20-29)27-15-17-28(18-16-27)34-37-35(44-38-34)30-12-7-13-31(19-30)36(42)43-3/h4-20,24-25,33,41H,21-23H2,1-3H3
InChIKeyXFSUNOCQKVTAFK-UHFFFAOYSA-N
XLogP6.58
TPSA91.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.71
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[4-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]benzoate?
The IUPAC name of methyl 3-[3-[4-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]benzoate (CID 59945636) is methyl 3-[3-[4-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]benzoate.
What is the SMILES notation for methyl 3-[3-[4-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]benzoate?
The canonical SMILES for methyl 3-[3-[4-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]benzoate is COC(=O)c1cccc(-c2nc(-c3ccc(C(c4cccc(O)c4)N4CC(C)N(Cc5ccccc5)CC4C)cc3)no2)c1.
What is the InChIKey of methyl 3-[3-[4-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]benzoate?
The InChIKey is XFSUNOCQKVTAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N4O4/c1-24-22-40(25(2)21-39(24)23-26-9-5-4-6-10-26)33(29-11-8-14-32(41)20-29)27-15-17-28(18-16-27)34-37-35(44-38-34)30-12-7-13-31(19-30)36(42)43-3/h4-20,24-25,33,41H,21-23H2,1-3H3.
What are the key properties of methyl 3-[3-[4-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]benzoate?
methyl 3-[3-[4-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]benzoate has a molecular weight of 588.71 g/mol, XLogP of 6.58, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[4-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]benzoate is sourced from PubChem (CID 59945636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).