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

C23H24ClN5O4 — CID 89382323

IUPAC2-[2-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-3-chloro-6-methylpyrrolo[3,4-b]pyrazin-7-yl]-2-oxoacetic acid
SMILESC[C@@H]1CN(Cc2ccccc2)[C@@H](C)CN1C(=O)c1nc2c(C(=O)C(=O)O)n(C)cc2nc1Cl
InChIInChI=1S/C23H24ClN5O4/c1-13-10-29(14(2)9-28(13)11-15-7-5-4-6-8-15)22(31)18-21(24)25-16-12-27(3)19(17(16)26-18)20(30)23(32)33/h4-8,12-14H,9-11H2,1-3H3,(H,32,33)/t13-,14+/m0/s1
InChIKeyFDXCEYKLHUMWQI-UONOGXRCSA-N
MW469.93 g/mol
LogP2.62
Rot. Bonds5

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

2-[2-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-3-chloro-6-methylpyrrolo[3,4-b]pyrazin-7-yl]-2-oxoacetic acid (PubChem CID 89382323) has the molecular formula C23H24ClN5O4 and a molecular weight of 469.93 g/mol. Its IUPAC name is 2-[2-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-3-chloro-6-methylpyrrolo[3,4-b]pyrazin-7-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[2-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-3-chloro-6-methylpyrrolo[3,4-b]pyrazin-7-yl]-2-oxoacetic acid
PubChem CID89382323
Molecular FormulaC23H24ClN5O4
Molecular Weight469.93 g/mol
Exact Mass469.15
IUPAC Name2-[2-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-3-chloro-6-methylpyrrolo[3,4-b]pyrazin-7-yl]-2-oxoacetic acid
SMILESC[C@@H]1CN(Cc2ccccc2)[C@@H](C)CN1C(=O)c1nc2c(C(=O)C(=O)O)n(C)cc2nc1Cl
InChIInChI=1S/C23H24ClN5O4/c1-13-10-29(14(2)9-28(13)11-15-7-5-4-6-8-15)22(31)18-21(24)25-16-12-27(3)19(17(16)26-18)20(30)23(32)33/h4-8,12-14H,9-11H2,1-3H3,(H,32,33)/t13-,14+/m0/s1
InChIKeyFDXCEYKLHUMWQI-UONOGXRCSA-N
XLogP2.62
TPSA108.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.93
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-3-chloro-6-methylpyrrolo[3,4-b]pyrazin-7-yl]-2-oxoacetic acid?
The IUPAC name of 2-[2-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-3-chloro-6-methylpyrrolo[3,4-b]pyrazin-7-yl]-2-oxoacetic acid (CID 89382323) is 2-[2-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-3-chloro-6-methylpyrrolo[3,4-b]pyrazin-7-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[2-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-3-chloro-6-methylpyrrolo[3,4-b]pyrazin-7-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[2-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-3-chloro-6-methylpyrrolo[3,4-b]pyrazin-7-yl]-2-oxoacetic acid is C[C@@H]1CN(Cc2ccccc2)[C@@H](C)CN1C(=O)c1nc2c(C(=O)C(=O)O)n(C)cc2nc1Cl.
What is the InChIKey of 2-[2-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-3-chloro-6-methylpyrrolo[3,4-b]pyrazin-7-yl]-2-oxoacetic acid?
The InChIKey is FDXCEYKLHUMWQI-UONOGXRCSA-N. The full InChI is InChI=1S/C23H24ClN5O4/c1-13-10-29(14(2)9-28(13)11-15-7-5-4-6-8-15)22(31)18-21(24)25-16-12-27(3)19(17(16)26-18)20(30)23(32)33/h4-8,12-14H,9-11H2,1-3H3,(H,32,33)/t13-,14+/m0/s1.
What are the key properties of 2-[2-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-3-chloro-6-methylpyrrolo[3,4-b]pyrazin-7-yl]-2-oxoacetic acid?
2-[2-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-3-chloro-6-methylpyrrolo[3,4-b]pyrazin-7-yl]-2-oxoacetic acid has a molecular weight of 469.93 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-3-chloro-6-methylpyrrolo[3,4-b]pyrazin-7-yl]-2-oxoacetic acid is sourced from PubChem (CID 89382323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).