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

C34H40N4O4 — CID 21250528

IUPACethyl 4-[5-[3-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]butanoate
SMILESCCOC(=O)CCCc1nnc(-c2cccc(C(c3cccc(O)c3)N3CC(C)N(Cc4ccccc4)CC3C)c2)o1
InChIInChI=1S/C34H40N4O4/c1-4-41-32(40)18-10-17-31-35-36-34(42-31)29-15-8-13-27(19-29)33(28-14-9-16-30(39)20-28)38-22-24(2)37(21-25(38)3)23-26-11-6-5-7-12-26/h5-9,11-16,19-20,24-25,33,39H,4,10,17-18,21-23H2,1-3H3
InChIKeyAWHNHVWHDLSTFK-UHFFFAOYSA-N
MW568.72 g/mol
LogP6.01
Rot. Bonds11

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

ethyl 4-[5-[3-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]butanoate (PubChem CID 21250528) has the molecular formula C34H40N4O4 and a molecular weight of 568.72 g/mol. Its IUPAC name is ethyl 4-[5-[3-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[5-[3-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]butanoate
PubChem CID21250528
Molecular FormulaC34H40N4O4
Molecular Weight568.72 g/mol
Exact Mass568.30
IUPAC Nameethyl 4-[5-[3-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]butanoate
SMILESCCOC(=O)CCCc1nnc(-c2cccc(C(c3cccc(O)c3)N3CC(C)N(Cc4ccccc4)CC3C)c2)o1
InChIInChI=1S/C34H40N4O4/c1-4-41-32(40)18-10-17-31-35-36-34(42-31)29-15-8-13-27(19-29)33(28-14-9-16-30(39)20-28)38-22-24(2)37(21-25(38)3)23-26-11-6-5-7-12-26/h5-9,11-16,19-20,24-25,33,39H,4,10,17-18,21-23H2,1-3H3
InChIKeyAWHNHVWHDLSTFK-UHFFFAOYSA-N
XLogP6.01
TPSA91.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.72
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[3-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]butanoate?
The IUPAC name of ethyl 4-[5-[3-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]butanoate (CID 21250528) is ethyl 4-[5-[3-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]butanoate.
What is the SMILES notation for ethyl 4-[5-[3-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]butanoate?
The canonical SMILES for ethyl 4-[5-[3-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]butanoate is CCOC(=O)CCCc1nnc(-c2cccc(C(c3cccc(O)c3)N3CC(C)N(Cc4ccccc4)CC3C)c2)o1.
What is the InChIKey of ethyl 4-[5-[3-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]butanoate?
The InChIKey is AWHNHVWHDLSTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N4O4/c1-4-41-32(40)18-10-17-31-35-36-34(42-31)29-15-8-13-27(19-29)33(28-14-9-16-30(39)20-28)38-22-24(2)37(21-25(38)3)23-26-11-6-5-7-12-26/h5-9,11-16,19-20,24-25,33,39H,4,10,17-18,21-23H2,1-3H3.
What are the key properties of ethyl 4-[5-[3-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]butanoate?
ethyl 4-[5-[3-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]butanoate has a molecular weight of 568.72 g/mol, XLogP of 6.01, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[3-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]butanoate is sourced from PubChem (CID 21250528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).