3-[2-(7-benzoyl-4,7-diazaspiro[2.5]octan-4-yl)-2-oxoacetyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid

C23H20N4O5 — CID 142861322

IUPAC3-[2-(7-benzoyl-4,7-diazaspiro[2.5]octan-4-yl)-2-oxoacetyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC12CC2)c1c[nH]c2c(C(=O)O)ccnc12
InChIInChI=1S/C23H20N4O5/c28-19(16-12-25-17-15(22(31)32)6-9-24-18(16)17)21(30)27-11-10-26(13-23(27)7-8-23)20(29)14-4-2-1-3-5-14/h1-6,9,12,25H,7-8,10-11,13H2,(H,31,32)
InChIKeySJPMRRIJXRMRGA-UHFFFAOYSA-N
MW432.44 g/mol
LogP1.96
Rot. Bonds4

About 3-[2-(7-benzoyl-4,7-diazaspiro[2.5]octan-4-yl)-2-oxoacetyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid

3-[2-(7-benzoyl-4,7-diazaspiro[2.5]octan-4-yl)-2-oxoacetyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid (PubChem CID 142861322) has the molecular formula C23H20N4O5 and a molecular weight of 432.44 g/mol. Its IUPAC name is 3-[2-(7-benzoyl-4,7-diazaspiro[2.5]octan-4-yl)-2-oxoacetyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name3-[2-(7-benzoyl-4,7-diazaspiro[2.5]octan-4-yl)-2-oxoacetyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
PubChem CID142861322
Molecular FormulaC23H20N4O5
Molecular Weight432.44 g/mol
Exact Mass432.14
IUPAC Name3-[2-(7-benzoyl-4,7-diazaspiro[2.5]octan-4-yl)-2-oxoacetyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC12CC2)c1c[nH]c2c(C(=O)O)ccnc12
InChIInChI=1S/C23H20N4O5/c28-19(16-12-25-17-15(22(31)32)6-9-24-18(16)17)21(30)27-11-10-26(13-23(27)7-8-23)20(29)14-4-2-1-3-5-14/h1-6,9,12,25H,7-8,10-11,13H2,(H,31,32)
InChIKeySJPMRRIJXRMRGA-UHFFFAOYSA-N
XLogP1.96
TPSA123.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 51.96
H-Bond Donors ≤ 52
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-pyrazin-2-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 5280236
Pyrrolopyridine, 31
CID 16720315
1-(4-benzoylpiperazin-1-yl)-2-[7-(2-pyridyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 5280253
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 507791
3-[2-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-oxo-acetyl]-N-methoxy-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide
CID 5280227
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[7-(3,5-dimethylisoxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 5280244
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(7-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 5495828
1-(4-benzoylpiperazin-1-yl)-2-(7-pyrazin-2-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 5280252
3-[2-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-oxo-acetyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
CID 59693821
3-[2-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-oxo-acetyl]-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide
CID 59918907
3-Cyclohexyl-1-[2-(dimethylamino)-2-oxo-ethyl]-2-phenyl-pyrrolo[3,2-b]pyridine-6-carboxylic acid
CID 11350255
US10174026, Example 99
CID 85469291

Frequently Asked Questions

What is the IUPAC name of 3-[2-(7-benzoyl-4,7-diazaspiro[2.5]octan-4-yl)-2-oxoacetyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid?
The IUPAC name of 3-[2-(7-benzoyl-4,7-diazaspiro[2.5]octan-4-yl)-2-oxoacetyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid (CID 142861322) is 3-[2-(7-benzoyl-4,7-diazaspiro[2.5]octan-4-yl)-2-oxoacetyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid.
What is the SMILES notation for 3-[2-(7-benzoyl-4,7-diazaspiro[2.5]octan-4-yl)-2-oxoacetyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid?
The canonical SMILES for 3-[2-(7-benzoyl-4,7-diazaspiro[2.5]octan-4-yl)-2-oxoacetyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid is O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC12CC2)c1c[nH]c2c(C(=O)O)ccnc12.
What is the InChIKey of 3-[2-(7-benzoyl-4,7-diazaspiro[2.5]octan-4-yl)-2-oxoacetyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid?
The InChIKey is SJPMRRIJXRMRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O5/c28-19(16-12-25-17-15(22(31)32)6-9-24-18(16)17)21(30)27-11-10-26(13-23(27)7-8-23)20(29)14-4-2-1-3-5-14/h1-6,9,12,25H,7-8,10-11,13H2,(H,31,32).
What are the key properties of 3-[2-(7-benzoyl-4,7-diazaspiro[2.5]octan-4-yl)-2-oxoacetyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid?
3-[2-(7-benzoyl-4,7-diazaspiro[2.5]octan-4-yl)-2-oxoacetyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid has a molecular weight of 432.44 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(7-benzoyl-4,7-diazaspiro[2.5]octan-4-yl)-2-oxoacetyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 142861322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).