2-[6-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-7-chloro-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]-2-oxoacetic acid

C20H20ClN7O4 — CID 89382318

IUPAC2-[6-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-7-chloro-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]-2-oxoacetic acid
SMILESC[C@@H]1CN(Cc2ccccc2)[C@@H](C)CN1C(=O)c1nn2c(C(=O)C(=O)O)nnc2nc1Cl
InChIInChI=1S/C20H20ClN7O4/c1-11-9-27(12(2)8-26(11)10-13-6-4-3-5-7-13)18(30)14-16(21)22-20-24-23-17(28(20)25-14)15(29)19(31)32/h3-7,11-12H,8-10H2,1-2H3,(H,31,32)/t11-,12+/m0/s1
InChIKeyVRGZUIKVJDCCOF-NWDGAFQWSA-N
MW457.88 g/mol
LogP1.17
Rot. Bonds5

About 2-[6-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-7-chloro-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]-2-oxoacetic acid

2-[6-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-7-chloro-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]-2-oxoacetic acid (PubChem CID 89382318) has the molecular formula C20H20ClN7O4 and a molecular weight of 457.88 g/mol. Its IUPAC name is 2-[6-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-7-chloro-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[6-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-7-chloro-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]-2-oxoacetic acid
PubChem CID89382318
Molecular FormulaC20H20ClN7O4
Molecular Weight457.88 g/mol
Exact Mass457.13
IUPAC Name2-[6-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-7-chloro-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]-2-oxoacetic acid
SMILESC[C@@H]1CN(Cc2ccccc2)[C@@H](C)CN1C(=O)c1nn2c(C(=O)C(=O)O)nnc2nc1Cl
InChIInChI=1S/C20H20ClN7O4/c1-11-9-27(12(2)8-26(11)10-13-6-4-3-5-7-13)18(30)14-16(21)22-20-24-23-17(28(20)25-14)15(29)19(31)32/h3-7,11-12H,8-10H2,1-2H3,(H,31,32)/t11-,12+/m0/s1
InChIKeyVRGZUIKVJDCCOF-NWDGAFQWSA-N
XLogP1.17
TPSA133.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.88
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[6-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-7-chloro-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]-2-oxoacetic acid with MolForge

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Related Compounds

2-[3-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-2-chloroimidazo[1,5-a]pyrimidin-6-yl]-2-oxoacetic acid
CID 89382308
2-[2-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-3-chlorofuro[3,4-b]pyridin-7-yl]-2-oxoacetic acid
CID 71217965
2-[3-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-2-chlorothieno[3,4-b]pyridin-5-yl]-2-oxoacetic acid
CID 89382371
2-[5-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1-benzothiophen-3-yl]-2-oxoacetic acid
CID 71218374
1-(4-benzyl-2,5-dimethylpiperazin-1-yl)propan-1-one
CID 21043697
1-(4-benzyl-2,5-dimethylpiperazin-1-yl)-2-hydroxyethanone
CID 23405849
1-(4-benzyl-2,5-dimethylpiperazin-1-yl)-3-phenylpropan-1-one
CID 59950679
azanide;1-(4-benzyl-2,5-dimethylpiperazin-1-yl)propan-1-one;carbanide;yttrium(3+)
CID 21043705
2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetic acid
CID 11959145
2-[(2R,5S)-1-benzoyl-4-benzyl-5-methylpiperazin-2-yl]acetic acid
CID 176721270
1-benzyl-2,4,5-trimethylpiperazine
CID 72621990
methyl (2R,5R)-2,4-dibenzyl-5-methylpiperazine-1-carboxylate
CID 68690521

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-7-chloro-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]-2-oxoacetic acid?
The IUPAC name of 2-[6-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-7-chloro-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]-2-oxoacetic acid (CID 89382318) is 2-[6-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-7-chloro-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[6-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-7-chloro-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[6-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-7-chloro-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]-2-oxoacetic acid is C[C@@H]1CN(Cc2ccccc2)[C@@H](C)CN1C(=O)c1nn2c(C(=O)C(=O)O)nnc2nc1Cl.
What is the InChIKey of 2-[6-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-7-chloro-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]-2-oxoacetic acid?
The InChIKey is VRGZUIKVJDCCOF-NWDGAFQWSA-N. The full InChI is InChI=1S/C20H20ClN7O4/c1-11-9-27(12(2)8-26(11)10-13-6-4-3-5-7-13)18(30)14-16(21)22-20-24-23-17(28(20)25-14)15(29)19(31)32/h3-7,11-12H,8-10H2,1-2H3,(H,31,32)/t11-,12+/m0/s1.
What are the key properties of 2-[6-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-7-chloro-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]-2-oxoacetic acid?
2-[6-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-7-chloro-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]-2-oxoacetic acid has a molecular weight of 457.88 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-7-chloro-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]-2-oxoacetic acid is sourced from PubChem (CID 89382318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).