1-(4-benzoylpiperazin-1-yl)-2-[7-(triazolo[4,5-b]pyridin-3-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione

C25H20N8O3 — CID 71517704

IUPAC1-(4-benzoylpiperazin-1-yl)-2-[7-(triazolo[4,5-b]pyridin-3-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-n3nnc4cccnc43)ccnc12
InChIInChI=1S/C25H20N8O3/c34-22(25(36)32-13-11-31(12-14-32)24(35)16-5-2-1-3-6-16)17-15-28-21-19(8-10-26-20(17)21)33-23-18(29-30-33)7-4-9-27-23/h1-10,15,28H,11-14H2
InChIKeyOZBLWESPOLZFNE-UHFFFAOYSA-N
MW480.49 g/mol
LogP1.86
Rot. Bonds4

About 1-(4-benzoylpiperazin-1-yl)-2-[7-(triazolo[4,5-b]pyridin-3-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione

1-(4-benzoylpiperazin-1-yl)-2-[7-(triazolo[4,5-b]pyridin-3-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione (PubChem CID 71517704) has the molecular formula C25H20N8O3 and a molecular weight of 480.49 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[7-(triazolo[4,5-b]pyridin-3-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-[7-(triazolo[4,5-b]pyridin-3-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
PubChem CID71517704
Molecular FormulaC25H20N8O3
Molecular Weight480.49 g/mol
Exact Mass480.17
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-[7-(triazolo[4,5-b]pyridin-3-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-n3nnc4cccnc43)ccnc12
InChIInChI=1S/C25H20N8O3/c34-22(25(36)32-13-11-31(12-14-32)24(35)16-5-2-1-3-6-16)17-15-28-21-19(8-10-26-20(17)21)33-23-18(29-30-33)7-4-9-27-23/h1-10,15,28H,11-14H2
InChIKeyOZBLWESPOLZFNE-UHFFFAOYSA-N
XLogP1.86
TPSA129.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-(4-benzoylpiperazin-1-yl)-2-[7-(triazolo[4,5-b]pyridin-3-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[7-(triazolo[4,5-b]pyridin-3-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[7-(triazolo[4,5-b]pyridin-3-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione (CID 71517704) is 1-(4-benzoylpiperazin-1-yl)-2-[7-(triazolo[4,5-b]pyridin-3-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-[7-(triazolo[4,5-b]pyridin-3-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-[7-(triazolo[4,5-b]pyridin-3-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione is O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-n3nnc4cccnc43)ccnc12.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-[7-(triazolo[4,5-b]pyridin-3-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione?
The InChIKey is OZBLWESPOLZFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N8O3/c34-22(25(36)32-13-11-31(12-14-32)24(35)16-5-2-1-3-6-16)17-15-28-21-19(8-10-26-20(17)21)33-23-18(29-30-33)7-4-9-27-23/h1-10,15,28H,11-14H2.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-[7-(triazolo[4,5-b]pyridin-3-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-[7-(triazolo[4,5-b]pyridin-3-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 480.49 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperazin-1-yl)-2-[7-(triazolo[4,5-b]pyridin-3-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 71517704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).