4-[[(2S,6R)-2,6-dimethyl-4-(2-pyridin-3-ylbenzoyl)piperazin-1-yl]methyl]benzoic acid

C26H27N3O3 — CID 135259926

IUPAC4-[[(2S,6R)-2,6-dimethyl-4-(2-pyridin-3-ylbenzoyl)piperazin-1-yl]methyl]benzoic acid
SMILESC[C@@H]1CN(C(=O)c2ccccc2-c2cccnc2)C[C@H](C)N1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C26H27N3O3/c1-18-15-28(16-19(2)29(18)17-20-9-11-21(12-10-20)26(31)32)25(30)24-8-4-3-7-23(24)22-6-5-13-27-14-22/h3-14,18-19H,15-17H2,1-2H3,(H,31,32)/t18-,19+
InChIKeyKLHPVHZNDOQEOT-KDURUIRLSA-N
MW429.52 g/mol
LogP4.18
Rot. Bonds5

About 4-[[(2S,6R)-2,6-dimethyl-4-(2-pyridin-3-ylbenzoyl)piperazin-1-yl]methyl]benzoic acid

4-[[(2S,6R)-2,6-dimethyl-4-(2-pyridin-3-ylbenzoyl)piperazin-1-yl]methyl]benzoic acid (PubChem CID 135259926) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is 4-[[(2S,6R)-2,6-dimethyl-4-(2-pyridin-3-ylbenzoyl)piperazin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2S,6R)-2,6-dimethyl-4-(2-pyridin-3-ylbenzoyl)piperazin-1-yl]methyl]benzoic acid
PubChem CID135259926
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Name4-[[(2S,6R)-2,6-dimethyl-4-(2-pyridin-3-ylbenzoyl)piperazin-1-yl]methyl]benzoic acid
SMILESC[C@@H]1CN(C(=O)c2ccccc2-c2cccnc2)C[C@H](C)N1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C26H27N3O3/c1-18-15-28(16-19(2)29(18)17-20-9-11-21(12-10-20)26(31)32)25(30)24-8-4-3-7-23(24)22-6-5-13-27-14-22/h3-14,18-19H,15-17H2,1-2H3,(H,31,32)/t18-,19+
InChIKeyKLHPVHZNDOQEOT-KDURUIRLSA-N
XLogP4.18
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[(2S,6R)-2,6-dimethyl-4-(2-pyridin-3-ylbenzoyl)piperazin-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

4-[[(3R,5S)-3,5-dimethyl-4-(2-pyridin-4-ylbenzoyl)piperazin-1-yl]methyl]benzoic acid
CID 135259827
1-[4-[[(2R,6S)-4-[2-(furan-3-yl)benzoyl]-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
CID 147780272
4-[[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259792
4-[[(2S,6R)-2,6-dimethyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]benzoic acid
CID 135259823
4-[[(2S,6R)-2,6-dimethyl-4-(phenylcarbamoyl)piperazin-1-yl]methyl]benzoic acid
CID 118367030
(4-benzyl-3,5-dimethylpiperazin-1-yl)-(4-tert-butylphenyl)methanone
CID 110657689
methyl 4-[[(3S,5R)-3,5-dimethyl-4-[(3-pyridin-3-ylphenyl)methyl]piperazin-1-yl]methyl]benzoate
CID 118367287
(2-phenylphenyl)-(4-pyridin-3-ylpiperidin-1-yl)methanone
CID 126469063
4-[[(3S,5R)-4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259804
(4-benzyl-3,5-dimethylpiperazin-1-yl)-(3-chlorophenyl)methanone
CID 110657704
1-(4-benzyl-3,5-dimethylpiperazin-1-yl)propan-1-one
CID 110393858
4-[[(2R,6S)-4-(2-chlorophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259778

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,6R)-2,6-dimethyl-4-(2-pyridin-3-ylbenzoyl)piperazin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(2S,6R)-2,6-dimethyl-4-(2-pyridin-3-ylbenzoyl)piperazin-1-yl]methyl]benzoic acid (CID 135259926) is 4-[[(2S,6R)-2,6-dimethyl-4-(2-pyridin-3-ylbenzoyl)piperazin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(2S,6R)-2,6-dimethyl-4-(2-pyridin-3-ylbenzoyl)piperazin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(2S,6R)-2,6-dimethyl-4-(2-pyridin-3-ylbenzoyl)piperazin-1-yl]methyl]benzoic acid is C[C@@H]1CN(C(=O)c2ccccc2-c2cccnc2)C[C@H](C)N1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(2S,6R)-2,6-dimethyl-4-(2-pyridin-3-ylbenzoyl)piperazin-1-yl]methyl]benzoic acid?
The InChIKey is KLHPVHZNDOQEOT-KDURUIRLSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-18-15-28(16-19(2)29(18)17-20-9-11-21(12-10-20)26(31)32)25(30)24-8-4-3-7-23(24)22-6-5-13-27-14-22/h3-14,18-19H,15-17H2,1-2H3,(H,31,32)/t18-,19+.
What are the key properties of 4-[[(2S,6R)-2,6-dimethyl-4-(2-pyridin-3-ylbenzoyl)piperazin-1-yl]methyl]benzoic acid?
4-[[(2S,6R)-2,6-dimethyl-4-(2-pyridin-3-ylbenzoyl)piperazin-1-yl]methyl]benzoic acid has a molecular weight of 429.52 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,6R)-2,6-dimethyl-4-(2-pyridin-3-ylbenzoyl)piperazin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 135259926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).