1-(4-benzoylpiperazin-1-yl)-2-[4-chloro-7-(6-oxo-1H-pyrazin-3-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

C24H19ClN6O4 — CID 15958738

IUPAC1-(4-benzoylpiperazin-1-yl)-2-[4-chloro-7-(6-oxo-1H-pyrazin-3-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3c[nH]c(=O)cn3)ncc(Cl)c12
InChIInChI=1S/C24H19ClN6O4/c25-16-11-29-20(17-12-27-18(32)13-26-17)21-19(16)15(10-28-21)22(33)24(35)31-8-6-30(7-9-31)23(34)14-4-2-1-3-5-14/h1-5,10-13,28H,6-9H2,(H,27,32)
InChIKeyINNZMZWSIXFYQA-UHFFFAOYSA-N
MW490.91 g/mol
LogP2.13
Rot. Bonds4

About 1-(4-benzoylpiperazin-1-yl)-2-[4-chloro-7-(6-oxo-1H-pyrazin-3-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

1-(4-benzoylpiperazin-1-yl)-2-[4-chloro-7-(6-oxo-1H-pyrazin-3-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 15958738) has the molecular formula C24H19ClN6O4 and a molecular weight of 490.91 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[4-chloro-7-(6-oxo-1H-pyrazin-3-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-[4-chloro-7-(6-oxo-1H-pyrazin-3-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
PubChem CID15958738
Molecular FormulaC24H19ClN6O4
Molecular Weight490.91 g/mol
Exact Mass490.12
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-[4-chloro-7-(6-oxo-1H-pyrazin-3-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3c[nH]c(=O)cn3)ncc(Cl)c12
InChIInChI=1S/C24H19ClN6O4/c25-16-11-29-20(17-12-27-18(32)13-26-17)21-19(16)15(10-28-21)22(33)24(35)31-8-6-30(7-9-31)23(34)14-4-2-1-3-5-14/h1-5,10-13,28H,6-9H2,(H,27,32)
InChIKeyINNZMZWSIXFYQA-UHFFFAOYSA-N
XLogP2.13
TPSA132.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.91
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1-(4-benzoylpiperazin-1-yl)-2-[4-chloro-7-(6-oxo-1H-pyrazin-3-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[4-chloro-7-(6-oxo-1H-pyrazin-3-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 15958738) is 1-(4-benzoylpiperazin-1-yl)-2-[4-chloro-7-(6-oxo-1H-pyrazin-3-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-[4-chloro-7-(6-oxo-1H-pyrazin-3-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-[4-chloro-7-(6-oxo-1H-pyrazin-3-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3c[nH]c(=O)cn3)ncc(Cl)c12.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-[4-chloro-7-(6-oxo-1H-pyrazin-3-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The InChIKey is INNZMZWSIXFYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN6O4/c25-16-11-29-20(17-12-27-18(32)13-26-17)21-19(16)15(10-28-21)22(33)24(35)31-8-6-30(7-9-31)23(34)14-4-2-1-3-5-14/h1-5,10-13,28H,6-9H2,(H,27,32).
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-[4-chloro-7-(6-oxo-1H-pyrazin-3-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-[4-chloro-7-(6-oxo-1H-pyrazin-3-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 490.91 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperazin-1-yl)-2-[4-chloro-7-(6-oxo-1H-pyrazin-3-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 15958738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).