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

C16H17ClN4O4 — CID 143310879

IUPAC2-[6-chloro-5-[(2R,5S)-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetic acid
SMILESC[C@@H]1CN[C@@H](C)CN1C(=O)c1nc2c(C(=O)C(=O)O)c[nH]c2cc1Cl
InChIInChI=1S/C16H17ClN4O4/c1-7-6-21(8(2)4-18-7)15(23)13-10(17)3-11-12(20-13)9(5-19-11)14(22)16(24)25/h3,5,7-8,18-19H,4,6H2,1-2H3,(H,24,25)/t7-,8+/m0/s1
InChIKeyBESKPNSUMDHQPA-JGVFFNPUSA-N
MW364.79 g/mol
LogP1.31
Rot. Bonds3

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

2-[6-chloro-5-[(2R,5S)-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetic acid (PubChem CID 143310879) has the molecular formula C16H17ClN4O4 and a molecular weight of 364.79 g/mol. Its IUPAC name is 2-[6-chloro-5-[(2R,5S)-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[6-chloro-5-[(2R,5S)-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetic acid
PubChem CID143310879
Molecular FormulaC16H17ClN4O4
Molecular Weight364.79 g/mol
Exact Mass364.09
IUPAC Name2-[6-chloro-5-[(2R,5S)-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetic acid
SMILESC[C@@H]1CN[C@@H](C)CN1C(=O)c1nc2c(C(=O)C(=O)O)c[nH]c2cc1Cl
InChIInChI=1S/C16H17ClN4O4/c1-7-6-21(8(2)4-18-7)15(23)13-10(17)3-11-12(20-13)9(5-19-11)14(22)16(24)25/h3,5,7-8,18-19H,4,6H2,1-2H3,(H,24,25)/t7-,8+/m0/s1
InChIKeyBESKPNSUMDHQPA-JGVFFNPUSA-N
XLogP1.31
TPSA115.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.79
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 5495829
3-[2-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-oxo-acetyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
CID 59693821
(4-benzoyl-piperazin-1-yl)-2-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-ethane-1,2-dione
CID 59693829
1-[(3R)-4-benzoyl-3-methyl-piperazin-1-yl]-2-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 59694032
2-(Piperidylcarbonyl)pyrrolo[3,2-b]pyridine-7-carboxylic acid
CID 117630732
US10174026, Example 118
CID 117637380
3-[2-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-oxo-acetyl]-5-chloro-N-methoxy-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide
CID 5280229
3-[2-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-oxo-acetyl]-5-chloro-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide
CID 5280234
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(5-chloro-7-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 5495837
2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetic acid
CID 11959143
methyl 2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetate
CID 11959144
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

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-5-[(2R,5S)-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetic acid?
The IUPAC name of 2-[6-chloro-5-[(2R,5S)-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetic acid (CID 143310879) is 2-[6-chloro-5-[(2R,5S)-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[6-chloro-5-[(2R,5S)-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[6-chloro-5-[(2R,5S)-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetic acid is C[C@@H]1CN[C@@H](C)CN1C(=O)c1nc2c(C(=O)C(=O)O)c[nH]c2cc1Cl.
What is the InChIKey of 2-[6-chloro-5-[(2R,5S)-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetic acid?
The InChIKey is BESKPNSUMDHQPA-JGVFFNPUSA-N. The full InChI is InChI=1S/C16H17ClN4O4/c1-7-6-21(8(2)4-18-7)15(23)13-10(17)3-11-12(20-13)9(5-19-11)14(22)16(24)25/h3,5,7-8,18-19H,4,6H2,1-2H3,(H,24,25)/t7-,8+/m0/s1.
What are the key properties of 2-[6-chloro-5-[(2R,5S)-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetic acid?
2-[6-chloro-5-[(2R,5S)-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetic acid has a molecular weight of 364.79 g/mol, XLogP of 1.31, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-5-[(2R,5S)-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetic acid is sourced from PubChem (CID 143310879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).