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

C22H19N7O3 — CID 15958907

IUPAC1-(4-benzoylpiperazin-1-yl)-2-[7-(triazol-2-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(-n3nccn3)ccnc12
InChIInChI=1S/C22H19N7O3/c30-20(16-14-24-19-17(6-7-23-18(16)19)29-25-8-9-26-29)22(32)28-12-10-27(11-13-28)21(31)15-4-2-1-3-5-15/h1-9,14,24H,10-13H2
InChIKeyMMGWFAKSILPXDJ-UHFFFAOYSA-N
MW429.44 g/mol
LogP1.31
Rot. Bonds4

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

1-(4-benzoylpiperazin-1-yl)-2-[7-(triazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione (PubChem CID 15958907) has the molecular formula C22H19N7O3 and a molecular weight of 429.44 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[7-(triazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-[7-(triazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
PubChem CID15958907
Molecular FormulaC22H19N7O3
Molecular Weight429.44 g/mol
Exact Mass429.15
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-[7-(triazol-2-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(-n3nccn3)ccnc12
InChIInChI=1S/C22H19N7O3/c30-20(16-14-24-19-17(6-7-23-18(16)19)29-25-8-9-26-29)22(32)28-12-10-27(11-13-28)21(31)15-4-2-1-3-5-15/h1-9,14,24H,10-13H2
InChIKeyMMGWFAKSILPXDJ-UHFFFAOYSA-N
XLogP1.31
TPSA117.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[7-(triazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[7-(triazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione (CID 15958907) is 1-(4-benzoylpiperazin-1-yl)-2-[7-(triazol-2-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-(triazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-[7-(triazol-2-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(-n3nccn3)ccnc12.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-[7-(triazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione?
The InChIKey is MMGWFAKSILPXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O3/c30-20(16-14-24-19-17(6-7-23-18(16)19)29-25-8-9-26-29)22(32)28-12-10-27(11-13-28)21(31)15-4-2-1-3-5-15/h1-9,14,24H,10-13H2.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-[7-(triazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-[7-(triazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 429.44 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperazin-1-yl)-2-[7-(triazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 15958907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).