3-[3-[4-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-2-yl]-(3-hydroxyphenyl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]benzoic acid

C35H34N4O4 — CID 91616397

IUPAC3-[3-[4-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-2-yl]-(3-hydroxyphenyl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]benzoic acid
SMILESC[C@@H]1CN[C@@](C)([C@H](c2ccc(-c3noc(-c4cccc(C(=O)O)c4)n3)cc2)c2cccc(O)c2)CN1Cc1ccccc1
InChIInChI=1S/C35H34N4O4/c1-23-20-36-35(2,22-39(23)21-24-8-4-3-5-9-24)31(27-10-7-13-30(40)19-27)25-14-16-26(17-15-25)32-37-33(43-38-32)28-11-6-12-29(18-28)34(41)42/h3-19,23,31,36,40H,20-22H2,1-2H3,(H,41,42)/t23-,31-,35-/m1/s1
InChIKeyLEZPPTMJYJFQJT-FWASYXTMSA-N
MW574.68 g/mol
LogP6.19
Rot. Bonds8

About 3-[3-[4-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-2-yl]-(3-hydroxyphenyl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]benzoic acid

3-[3-[4-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-2-yl]-(3-hydroxyphenyl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]benzoic acid (PubChem CID 91616397) has the molecular formula C35H34N4O4 and a molecular weight of 574.68 g/mol. Its IUPAC name is 3-[3-[4-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-2-yl]-(3-hydroxyphenyl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-[4-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-2-yl]-(3-hydroxyphenyl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]benzoic acid
PubChem CID91616397
Molecular FormulaC35H34N4O4
Molecular Weight574.68 g/mol
Exact Mass574.26
IUPAC Name3-[3-[4-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-2-yl]-(3-hydroxyphenyl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]benzoic acid
SMILESC[C@@H]1CN[C@@](C)([C@H](c2ccc(-c3noc(-c4cccc(C(=O)O)c4)n3)cc2)c2cccc(O)c2)CN1Cc1ccccc1
InChIInChI=1S/C35H34N4O4/c1-23-20-36-35(2,22-39(23)21-24-8-4-3-5-9-24)31(27-10-7-13-30(40)19-27)25-14-16-26(17-15-25)32-37-33(43-38-32)28-11-6-12-29(18-28)34(41)42/h3-19,23,31,36,40H,20-22H2,1-2H3,(H,41,42)/t23-,31-,35-/m1/s1
InChIKeyLEZPPTMJYJFQJT-FWASYXTMSA-N
XLogP6.19
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.68
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[3-[4-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-2-yl]-(3-hydroxyphenyl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]benzoic acid with MolForge

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Related Compounds

methyl 3-[3-[4-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]benzoate
CID 59945636
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 44621438
3-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 11818444
2-ethyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-3,3-dicarboxylic acid
CID 90450196
3-[3-[4-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]-1H-1,2,4-triazol-5-yl]propanoic acid
CID 21250543
N-[(2S)-butan-2-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
CID 92729267
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]methanone
CID 20973307
[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 50828707
N-(2-phenylethyl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
CID 20973301
5-[[(2R)-2-methylpiperazin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 82714094
methyl 4-[5-(3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]benzoate
CID 75456998
N-cyclopentyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
CID 20973288

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-2-yl]-(3-hydroxyphenyl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]benzoic acid?
The IUPAC name of 3-[3-[4-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-2-yl]-(3-hydroxyphenyl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]benzoic acid (CID 91616397) is 3-[3-[4-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-2-yl]-(3-hydroxyphenyl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]benzoic acid.
What is the SMILES notation for 3-[3-[4-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-2-yl]-(3-hydroxyphenyl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]benzoic acid?
The canonical SMILES for 3-[3-[4-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-2-yl]-(3-hydroxyphenyl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]benzoic acid is C[C@@H]1CN[C@@](C)([C@H](c2ccc(-c3noc(-c4cccc(C(=O)O)c4)n3)cc2)c2cccc(O)c2)CN1Cc1ccccc1.
What is the InChIKey of 3-[3-[4-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-2-yl]-(3-hydroxyphenyl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]benzoic acid?
The InChIKey is LEZPPTMJYJFQJT-FWASYXTMSA-N. The full InChI is InChI=1S/C35H34N4O4/c1-23-20-36-35(2,22-39(23)21-24-8-4-3-5-9-24)31(27-10-7-13-30(40)19-27)25-14-16-26(17-15-25)32-37-33(43-38-32)28-11-6-12-29(18-28)34(41)42/h3-19,23,31,36,40H,20-22H2,1-2H3,(H,41,42)/t23-,31-,35-/m1/s1.
What are the key properties of 3-[3-[4-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-2-yl]-(3-hydroxyphenyl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]benzoic acid?
3-[3-[4-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-2-yl]-(3-hydroxyphenyl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]benzoic acid has a molecular weight of 574.68 g/mol, XLogP of 6.19, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-2-yl]-(3-hydroxyphenyl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]benzoic acid is sourced from PubChem (CID 91616397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).