4-[[(3R,5S)-3,5-dimethyl-4-(pyrazine-2-carbonyl)piperazin-1-yl]methyl]benzoic acid

C19H22N4O3 — CID 135260042

IUPAC4-[[(3R,5S)-3,5-dimethyl-4-(pyrazine-2-carbonyl)piperazin-1-yl]methyl]benzoic acid
SMILESC[C@@H]1CN(Cc2ccc(C(=O)O)cc2)C[C@H](C)N1C(=O)c1cnccn1
InChIInChI=1S/C19H22N4O3/c1-13-10-22(12-15-3-5-16(6-4-15)19(25)26)11-14(2)23(13)18(24)17-9-20-7-8-21-17/h3-9,13-14H,10-12H2,1-2H3,(H,25,26)/t13-,14+
InChIKeyKOKHTMIHCDVUOE-OKILXGFUSA-N
MW354.41 g/mol
LogP1.91
Rot. Bonds4

About 4-[[(3R,5S)-3,5-dimethyl-4-(pyrazine-2-carbonyl)piperazin-1-yl]methyl]benzoic acid

4-[[(3R,5S)-3,5-dimethyl-4-(pyrazine-2-carbonyl)piperazin-1-yl]methyl]benzoic acid (PubChem CID 135260042) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 4-[[(3R,5S)-3,5-dimethyl-4-(pyrazine-2-carbonyl)piperazin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3R,5S)-3,5-dimethyl-4-(pyrazine-2-carbonyl)piperazin-1-yl]methyl]benzoic acid
PubChem CID135260042
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name4-[[(3R,5S)-3,5-dimethyl-4-(pyrazine-2-carbonyl)piperazin-1-yl]methyl]benzoic acid
SMILESC[C@@H]1CN(Cc2ccc(C(=O)O)cc2)C[C@H](C)N1C(=O)c1cnccn1
InChIInChI=1S/C19H22N4O3/c1-13-10-22(12-15-3-5-16(6-4-15)19(25)26)11-14(2)23(13)18(24)17-9-20-7-8-21-17/h3-9,13-14H,10-12H2,1-2H3,(H,25,26)/t13-,14+
InChIKeyKOKHTMIHCDVUOE-OKILXGFUSA-N
XLogP1.91
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
4-[[(3R,5S)-4-[4-[(3-fluoropyrrolidin-1-yl)methyl]benzoyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259897
4-[[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259792
4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 98533465
4-[(4-methoxycarbonylphenyl)methyl]-2,6-dimethylpiperazine-1-carboxylic acid
CID 151012323
(2S,6R)-4-[[4-(hydroxymethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylic acid
CID 175185866
4-[[(3R,5S)-4-butyl-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259883
1-[4-[[(3S,5R)-3,5-dimethyl-4-(3-pyridin-3-ylbenzoyl)piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
CID 159750912
4-[[(3R,5S)-4-[2-(3-chlorophenyl)acetyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135260015
4-[(4-ethyl-3-methylpiperazin-1-yl)methyl]benzoic acid
CID 63609405
4-[[(3S,5R)-4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259804
[2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-pyrazin-2-ylmethanone
CID 97370069

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,5S)-3,5-dimethyl-4-(pyrazine-2-carbonyl)piperazin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(3R,5S)-3,5-dimethyl-4-(pyrazine-2-carbonyl)piperazin-1-yl]methyl]benzoic acid (CID 135260042) is 4-[[(3R,5S)-3,5-dimethyl-4-(pyrazine-2-carbonyl)piperazin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3R,5S)-3,5-dimethyl-4-(pyrazine-2-carbonyl)piperazin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(3R,5S)-3,5-dimethyl-4-(pyrazine-2-carbonyl)piperazin-1-yl]methyl]benzoic acid is C[C@@H]1CN(Cc2ccc(C(=O)O)cc2)C[C@H](C)N1C(=O)c1cnccn1.
What is the InChIKey of 4-[[(3R,5S)-3,5-dimethyl-4-(pyrazine-2-carbonyl)piperazin-1-yl]methyl]benzoic acid?
The InChIKey is KOKHTMIHCDVUOE-OKILXGFUSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-13-10-22(12-15-3-5-16(6-4-15)19(25)26)11-14(2)23(13)18(24)17-9-20-7-8-21-17/h3-9,13-14H,10-12H2,1-2H3,(H,25,26)/t13-,14+.
What are the key properties of 4-[[(3R,5S)-3,5-dimethyl-4-(pyrazine-2-carbonyl)piperazin-1-yl]methyl]benzoic acid?
4-[[(3R,5S)-3,5-dimethyl-4-(pyrazine-2-carbonyl)piperazin-1-yl]methyl]benzoic acid has a molecular weight of 354.41 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,5S)-3,5-dimethyl-4-(pyrazine-2-carbonyl)piperazin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 135260042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).