4-[[(3S,5R)-4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid

C28H38N4O3 — CID 135259804

IUPAC4-[[(3S,5R)-4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
SMILESCC(=O)N1CCN(Cc2ccc(CN3[C@H](C)CN(Cc4ccc(C(=O)O)cc4)C[C@@H]3C)cc2)CC1
InChIInChI=1S/C28H38N4O3/c1-21-16-30(19-25-8-10-27(11-9-25)28(34)35)17-22(2)32(21)20-26-6-4-24(5-7-26)18-29-12-14-31(15-13-29)23(3)33/h4-11,21-22H,12-20H2,1-3H3,(H,34,35)/t21-,22+
InChIKeyKULWJHNDXVKOKA-SZPZYZBQSA-N
MW478.64 g/mol
LogP3.14
Rot. Bonds7

About 4-[[(3S,5R)-4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid

4-[[(3S,5R)-4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid (PubChem CID 135259804) has the molecular formula C28H38N4O3 and a molecular weight of 478.64 g/mol. Its IUPAC name is 4-[[(3S,5R)-4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3S,5R)-4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
PubChem CID135259804
Molecular FormulaC28H38N4O3
Molecular Weight478.64 g/mol
Exact Mass478.29
IUPAC Name4-[[(3S,5R)-4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
SMILESCC(=O)N1CCN(Cc2ccc(CN3[C@H](C)CN(Cc4ccc(C(=O)O)cc4)C[C@@H]3C)cc2)CC1
InChIInChI=1S/C28H38N4O3/c1-21-16-30(19-25-8-10-27(11-9-25)28(34)35)17-22(2)32(21)20-26-6-4-24(5-7-26)18-29-12-14-31(15-13-29)23(3)33/h4-11,21-22H,12-20H2,1-3H3,(H,34,35)/t21-,22+
InChIKeyKULWJHNDXVKOKA-SZPZYZBQSA-N
XLogP3.14
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-[[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259792
4-[[4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzaldehyde
CID 135269722
methyl 4-[[(3R,5S)-4-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate
CID 118367213
4-[[(3R,5S)-4-[(3-chlorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259846
4-[[(3R,5S)-4-butyl-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259883
4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 98533465
methyl 4-[[(3S,5R)-3,5-dimethyl-4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]benzoate
CID 118367175
4-[[4-[[3-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide
CID 144920782
4-[[(2S,6R)-2,6-dimethyl-4-(phenylcarbamoyl)piperazin-1-yl]methyl]benzoic acid
CID 118367030
4-[[(3S,5R)-3,5-dimethyl-4-(4,4,4-trifluorobutyl)piperazin-1-yl]methyl]benzoic acid
CID 135259907
(2R)-1-benzyl-2,6-dimethyl-4-[(4-prop-1-en-2-ylphenyl)methyl]piperazine
CID 144920787
4-[(4-ethyl-3-methylpiperazin-1-yl)methyl]benzoic acid
CID 63609405

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,5R)-4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(3S,5R)-4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid (CID 135259804) is 4-[[(3S,5R)-4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3S,5R)-4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(3S,5R)-4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid is CC(=O)N1CCN(Cc2ccc(CN3[C@H](C)CN(Cc4ccc(C(=O)O)cc4)C[C@@H]3C)cc2)CC1.
What is the InChIKey of 4-[[(3S,5R)-4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid?
The InChIKey is KULWJHNDXVKOKA-SZPZYZBQSA-N. The full InChI is InChI=1S/C28H38N4O3/c1-21-16-30(19-25-8-10-27(11-9-25)28(34)35)17-22(2)32(21)20-26-6-4-24(5-7-26)18-29-12-14-31(15-13-29)23(3)33/h4-11,21-22H,12-20H2,1-3H3,(H,34,35)/t21-,22+.
What are the key properties of 4-[[(3S,5R)-4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid?
4-[[(3S,5R)-4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid has a molecular weight of 478.64 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,5R)-4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 135259804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).