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

C32H38N4O3 — CID 59945644

IUPAC5-[5-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]indazol-1-yl]pentanoic acid
SMILESC[C@@H]1CN([C@@H](c2cccc(O)c2)c2ccc3c(cnn3CCCCC(=O)O)c2)[C@@H](C)CN1Cc1ccccc1
InChIInChI=1S/C32H38N4O3/c1-23-21-35(24(2)20-34(23)22-25-9-4-3-5-10-25)32(26-11-8-12-29(37)18-26)27-14-15-30-28(17-27)19-33-36(30)16-7-6-13-31(38)39/h3-5,8-12,14-15,17-19,23-24,32,37H,6-7,13,16,20-22H2,1-2H3,(H,38,39)/t23-,24+,32+/m1/s1
InChIKeyNIVWHCQNXVGCHU-FXZPAHAQSA-N
MW526.68 g/mol
LogP5.68
Rot. Bonds10

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

5-[5-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]indazol-1-yl]pentanoic acid (PubChem CID 59945644) has the molecular formula C32H38N4O3 and a molecular weight of 526.68 g/mol. Its IUPAC name is 5-[5-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]indazol-1-yl]pentanoic acid.

Molecular Properties

Compound Name5-[5-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]indazol-1-yl]pentanoic acid
PubChem CID59945644
Molecular FormulaC32H38N4O3
Molecular Weight526.68 g/mol
Exact Mass526.29
IUPAC Name5-[5-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]indazol-1-yl]pentanoic acid
SMILESC[C@@H]1CN([C@@H](c2cccc(O)c2)c2ccc3c(cnn3CCCCC(=O)O)c2)[C@@H](C)CN1Cc1ccccc1
InChIInChI=1S/C32H38N4O3/c1-23-21-35(24(2)20-34(23)22-25-9-4-3-5-10-25)32(26-11-8-12-29(37)18-26)27-14-15-30-28(17-27)19-33-36(30)16-7-6-13-31(38)39/h3-5,8-12,14-15,17-19,23-24,32,37H,6-7,13,16,20-22H2,1-2H3,(H,38,39)/t23-,24+,32+/m1/s1
InChIKeyNIVWHCQNXVGCHU-FXZPAHAQSA-N
XLogP5.68
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.68
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]indazol-1-yl]pentanoic acid?
The IUPAC name of 5-[5-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]indazol-1-yl]pentanoic acid (CID 59945644) is 5-[5-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]indazol-1-yl]pentanoic acid.
What is the SMILES notation for 5-[5-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]indazol-1-yl]pentanoic acid?
The canonical SMILES for 5-[5-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]indazol-1-yl]pentanoic acid is C[C@@H]1CN([C@@H](c2cccc(O)c2)c2ccc3c(cnn3CCCCC(=O)O)c2)[C@@H](C)CN1Cc1ccccc1.
What is the InChIKey of 5-[5-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]indazol-1-yl]pentanoic acid?
The InChIKey is NIVWHCQNXVGCHU-FXZPAHAQSA-N. The full InChI is InChI=1S/C32H38N4O3/c1-23-21-35(24(2)20-34(23)22-25-9-4-3-5-10-25)32(26-11-8-12-29(37)18-26)27-14-15-30-28(17-27)19-33-36(30)16-7-6-13-31(38)39/h3-5,8-12,14-15,17-19,23-24,32,37H,6-7,13,16,20-22H2,1-2H3,(H,38,39)/t23-,24+,32+/m1/s1.
What are the key properties of 5-[5-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]indazol-1-yl]pentanoic acid?
5-[5-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]indazol-1-yl]pentanoic acid has a molecular weight of 526.68 g/mol, XLogP of 5.68, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]indazol-1-yl]pentanoic acid is sourced from PubChem (CID 59945644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).