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

C23H19N5O4 — CID 15958911

IUPAC1-(4-benzoylpiperazin-1-yl)-2-[7-(1,3-oxazol-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(-c3ncco3)ccnc12
InChIInChI=1S/C23H19N5O4/c29-20(17-14-26-18-16(6-7-24-19(17)18)21-25-8-13-32-21)23(31)28-11-9-27(10-12-28)22(30)15-4-2-1-3-5-15/h1-8,13-14,26H,9-12H2
InChIKeyAZECRFZJQUGVNH-UHFFFAOYSA-N
MW429.44 g/mol
LogP2.39
Rot. Bonds4

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

1-(4-benzoylpiperazin-1-yl)-2-[7-(1,3-oxazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione (PubChem CID 15958911) has the molecular formula C23H19N5O4 and a molecular weight of 429.44 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[7-(1,3-oxazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-[7-(1,3-oxazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
PubChem CID15958911
Molecular FormulaC23H19N5O4
Molecular Weight429.44 g/mol
Exact Mass429.14
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-[7-(1,3-oxazol-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(-c3ncco3)ccnc12
InChIInChI=1S/C23H19N5O4/c29-20(17-14-26-18-16(6-7-24-19(17)18)21-25-8-13-32-21)23(31)28-11-9-27(10-12-28)22(30)15-4-2-1-3-5-15/h1-8,13-14,26H,9-12H2
InChIKeyAZECRFZJQUGVNH-UHFFFAOYSA-N
XLogP2.39
TPSA112.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 52.39
H-Bond Donors ≤ 51
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-[7-(1,3-oxazol-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-(1,3-oxazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione (CID 15958911) is 1-(4-benzoylpiperazin-1-yl)-2-[7-(1,3-oxazol-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-(1,3-oxazol-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-(1,3-oxazol-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(-c3ncco3)ccnc12.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-[7-(1,3-oxazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione?
The InChIKey is AZECRFZJQUGVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O4/c29-20(17-14-26-18-16(6-7-24-19(17)18)21-25-8-13-32-21)23(31)28-11-9-27(10-12-28)22(30)15-4-2-1-3-5-15/h1-8,13-14,26H,9-12H2.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-[7-(1,3-oxazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-[7-(1,3-oxazol-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 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperazin-1-yl)-2-[7-(1,3-oxazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 15958911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).