3-[2-(4-benzoyl-3-methylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridine-7-carboxylic acid

C23H22N4O6 — CID 67478536

IUPAC3-[2-(4-benzoyl-3-methylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridine-7-carboxylic acid
SMILESCOc1cnc(C(=O)O)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C(C)C3)c12
InChIInChI=1S/C23H22N4O6/c1-13-12-26(8-9-27(13)21(29)14-6-4-3-5-7-14)22(30)20(28)15-10-24-18-17(15)16(33-2)11-25-19(18)23(31)32/h3-7,10-11,13,24H,8-9,12H2,1-2H3,(H,31,32)
InChIKeyXAENPLQUEZXFLW-UHFFFAOYSA-N
MW450.45 g/mol
LogP1.83
Rot. Bonds5

About 3-[2-(4-benzoyl-3-methylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridine-7-carboxylic acid

3-[2-(4-benzoyl-3-methylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridine-7-carboxylic acid (PubChem CID 67478536) has the molecular formula C23H22N4O6 and a molecular weight of 450.45 g/mol. Its IUPAC name is 3-[2-(4-benzoyl-3-methylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name3-[2-(4-benzoyl-3-methylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridine-7-carboxylic acid
PubChem CID67478536
Molecular FormulaC23H22N4O6
Molecular Weight450.45 g/mol
Exact Mass450.15
IUPAC Name3-[2-(4-benzoyl-3-methylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridine-7-carboxylic acid
SMILESCOc1cnc(C(=O)O)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C(C)C3)c12
InChIInChI=1S/C23H22N4O6/c1-13-12-26(8-9-27(13)21(29)14-6-4-3-5-7-14)22(30)20(28)15-10-24-18-17(15)16(33-2)11-25-19(18)23(31)32/h3-7,10-11,13,24H,8-9,12H2,1-2H3,(H,31,32)
InChIKeyXAENPLQUEZXFLW-UHFFFAOYSA-N
XLogP1.83
TPSA132.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-[3-(hydroxymethyl)pyrazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 15958865
1-(4-benzoyl-3-methylpiperazin-1-yl)-2-[7-[3-(hydroxymethyl)pyrazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 67478528
1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-[5-(hydroxymethyl)pyrazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 15958866
3-[1-[3-[2-(4-benzoyl-3-methylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]propanoic acid
CID 67478551
1-(4-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[3-methyl-4-(pyridine-3-carbonyl)piperazin-1-yl]ethane-1,2-dione
CID 67478564
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N'-hydroxy-4-methoxy-1H-pyrrolo[2,3-c]pyridine-7-carboximidamide
CID 136626172
2-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-1-[4-methoxy-7-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]prop-2-en-1-one
CID 142861252
5-[2-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-oxoacetyl]-4-methoxy-2H-cyclopenta[c]pyridine-1-carbohydrazide
CID 91365995
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[7-[(Z)-1-ethoxyprop-1-enyl]-4-methoxy-1H-indol-3-yl]ethane-1,2-dione
CID 171556913
1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyridazin-4-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 6321193
1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 68901084
1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(1,3-thiazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 15958756

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-benzoyl-3-methylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridine-7-carboxylic acid?
The IUPAC name of 3-[2-(4-benzoyl-3-methylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridine-7-carboxylic acid (CID 67478536) is 3-[2-(4-benzoyl-3-methylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridine-7-carboxylic acid.
What is the SMILES notation for 3-[2-(4-benzoyl-3-methylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridine-7-carboxylic acid?
The canonical SMILES for 3-[2-(4-benzoyl-3-methylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridine-7-carboxylic acid is COc1cnc(C(=O)O)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C(C)C3)c12.
What is the InChIKey of 3-[2-(4-benzoyl-3-methylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridine-7-carboxylic acid?
The InChIKey is XAENPLQUEZXFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O6/c1-13-12-26(8-9-27(13)21(29)14-6-4-3-5-7-14)22(30)20(28)15-10-24-18-17(15)16(33-2)11-25-19(18)23(31)32/h3-7,10-11,13,24H,8-9,12H2,1-2H3,(H,31,32).
What are the key properties of 3-[2-(4-benzoyl-3-methylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridine-7-carboxylic acid?
3-[2-(4-benzoyl-3-methylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridine-7-carboxylic acid has a molecular weight of 450.45 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-benzoyl-3-methylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridine-7-carboxylic acid is sourced from PubChem (CID 67478536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).