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

C24H25ClN4O4 — CID 89382411

IUPAC2-[3-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-2-chloro-6-methylpyrrolo[3,4-b]pyridin-5-yl]-2-oxoacetic acid
SMILESC[C@@H]1CN(Cc2ccccc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)O)n(C)cc2nc1Cl
InChIInChI=1S/C24H25ClN4O4/c1-14-11-29(15(2)10-28(14)12-16-7-5-4-6-8-16)23(31)18-9-17-19(26-22(18)25)13-27(3)20(17)21(30)24(32)33/h4-9,13-15H,10-12H2,1-3H3,(H,32,33)/t14-,15+/m0/s1
InChIKeyUWLFWMIOGGRXCM-LSDHHAIUSA-N
MW468.94 g/mol
LogP3.23
Rot. Bonds5

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

2-[3-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-2-chloro-6-methylpyrrolo[3,4-b]pyridin-5-yl]-2-oxoacetic acid (PubChem CID 89382411) has the molecular formula C24H25ClN4O4 and a molecular weight of 468.94 g/mol. Its IUPAC name is 2-[3-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-2-chloro-6-methylpyrrolo[3,4-b]pyridin-5-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[3-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-2-chloro-6-methylpyrrolo[3,4-b]pyridin-5-yl]-2-oxoacetic acid
PubChem CID89382411
Molecular FormulaC24H25ClN4O4
Molecular Weight468.94 g/mol
Exact Mass468.16
IUPAC Name2-[3-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-2-chloro-6-methylpyrrolo[3,4-b]pyridin-5-yl]-2-oxoacetic acid
SMILESC[C@@H]1CN(Cc2ccccc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)O)n(C)cc2nc1Cl
InChIInChI=1S/C24H25ClN4O4/c1-14-11-29(15(2)10-28(14)12-16-7-5-4-6-8-16)23(31)18-9-17-19(26-22(18)25)13-27(3)20(17)21(30)24(32)33/h4-9,13-15H,10-12H2,1-3H3,(H,32,33)/t14-,15+/m0/s1
InChIKeyUWLFWMIOGGRXCM-LSDHHAIUSA-N
XLogP3.23
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.94
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-2-chloro-6-methylpyrrolo[3,4-b]pyridin-5-yl]-2-oxoacetic acid?
The IUPAC name of 2-[3-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-2-chloro-6-methylpyrrolo[3,4-b]pyridin-5-yl]-2-oxoacetic acid (CID 89382411) is 2-[3-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-2-chloro-6-methylpyrrolo[3,4-b]pyridin-5-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[3-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-2-chloro-6-methylpyrrolo[3,4-b]pyridin-5-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[3-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-2-chloro-6-methylpyrrolo[3,4-b]pyridin-5-yl]-2-oxoacetic acid is C[C@@H]1CN(Cc2ccccc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)O)n(C)cc2nc1Cl.
What is the InChIKey of 2-[3-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-2-chloro-6-methylpyrrolo[3,4-b]pyridin-5-yl]-2-oxoacetic acid?
The InChIKey is UWLFWMIOGGRXCM-LSDHHAIUSA-N. The full InChI is InChI=1S/C24H25ClN4O4/c1-14-11-29(15(2)10-28(14)12-16-7-5-4-6-8-16)23(31)18-9-17-19(26-22(18)25)13-27(3)20(17)21(30)24(32)33/h4-9,13-15H,10-12H2,1-3H3,(H,32,33)/t14-,15+/m0/s1.
What are the key properties of 2-[3-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-2-chloro-6-methylpyrrolo[3,4-b]pyridin-5-yl]-2-oxoacetic acid?
2-[3-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-2-chloro-6-methylpyrrolo[3,4-b]pyridin-5-yl]-2-oxoacetic acid has a molecular weight of 468.94 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-2-chloro-6-methylpyrrolo[3,4-b]pyridin-5-yl]-2-oxoacetic acid is sourced from PubChem (CID 89382411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).