2-[5-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]indazol-1-yl]acetic acid

C29H32N4O3 — CID 59945629

IUPAC2-[5-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]indazol-1-yl]acetic acid
SMILESC[C@@H]1CN([C@@H](c2cccc(O)c2)c2ccc3c(cnn3CC(=O)O)c2)[C@@H](C)CN1Cc1ccccc1
InChIInChI=1S/C29H32N4O3/c1-20-17-32(21(2)16-31(20)18-22-7-4-3-5-8-22)29(23-9-6-10-26(34)14-23)24-11-12-27-25(13-24)15-30-33(27)19-28(35)36/h3-15,20-21,29,34H,16-19H2,1-2H3,(H,35,36)/t20-,21+,29+/m1/s1
InChIKeyWPYCWRQJYXYTFV-CGQTXMLISA-N
MW484.60 g/mol
LogP4.51
Rot. Bonds7

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

2-[5-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]indazol-1-yl]acetic acid (PubChem CID 59945629) has the molecular formula C29H32N4O3 and a molecular weight of 484.60 g/mol. Its IUPAC name is 2-[5-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]indazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]indazol-1-yl]acetic acid
PubChem CID59945629
Molecular FormulaC29H32N4O3
Molecular Weight484.60 g/mol
Exact Mass484.25
IUPAC Name2-[5-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]indazol-1-yl]acetic acid
SMILESC[C@@H]1CN([C@@H](c2cccc(O)c2)c2ccc3c(cnn3CC(=O)O)c2)[C@@H](C)CN1Cc1ccccc1
InChIInChI=1S/C29H32N4O3/c1-20-17-32(21(2)16-31(20)18-22-7-4-3-5-8-22)29(23-9-6-10-26(34)14-23)24-11-12-27-25(13-24)15-30-33(27)19-28(35)36/h3-15,20-21,29,34H,16-19H2,1-2H3,(H,35,36)/t20-,21+,29+/m1/s1
InChIKeyWPYCWRQJYXYTFV-CGQTXMLISA-N
XLogP4.51
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[5-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]indazol-1-yl]pentanoic acid
CID 59945644
1-[4-[(S)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]ethanone
CID 147218247
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
3-[(S)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-(3-fluorophenyl)-N-methylbenzamide
CID 159128336
methyl 3-[3-[4-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]benzoate
CID 59945636
4-[(S)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide;4-[(S)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide
CID 160571913
6-[4-[3-[[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]hexanoic acid
CID 70904014
2-[4-[(3-hydroxyphenyl)-[4-(2H-tetrazol-5-yl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]acetic acid
CID 18671811
3-[[(2R,5S)-4-[(R)-[4-(diethylcarbamoyl)phenyl]-(3-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 59639509
2-[5-[4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-1-yl]acetic acid
CID 23559030
N,N-diethyl-4-[[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzamide
CID 21025822
4-[[4-[3-[(R)-(3-hydroxyphenyl)-[(2S,5R)-4-[(3-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]benzoyl]piperazin-1-yl]methyl]benzoic acid
CID 58815853

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]indazol-1-yl]acetic acid?
The IUPAC name of 2-[5-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]indazol-1-yl]acetic acid (CID 59945629) is 2-[5-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]indazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]indazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]indazol-1-yl]acetic acid is C[C@@H]1CN([C@@H](c2cccc(O)c2)c2ccc3c(cnn3CC(=O)O)c2)[C@@H](C)CN1Cc1ccccc1.
What is the InChIKey of 2-[5-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]indazol-1-yl]acetic acid?
The InChIKey is WPYCWRQJYXYTFV-CGQTXMLISA-N. The full InChI is InChI=1S/C29H32N4O3/c1-20-17-32(21(2)16-31(20)18-22-7-4-3-5-8-22)29(23-9-6-10-26(34)14-23)24-11-12-27-25(13-24)15-30-33(27)19-28(35)36/h3-15,20-21,29,34H,16-19H2,1-2H3,(H,35,36)/t20-,21+,29+/m1/s1.
What are the key properties of 2-[5-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]indazol-1-yl]acetic acid?
2-[5-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]indazol-1-yl]acetic acid has a molecular weight of 484.60 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]indazol-1-yl]acetic acid is sourced from PubChem (CID 59945629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).