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

C25H21N5O3 — CID 5280253

IUPAC1-(4-benzoylpiperazin-1-yl)-2-(7-pyridin-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(-c3ccccn3)ccnc12
InChIInChI=1S/C25H21N5O3/c31-23(19-16-28-21-18(9-11-27-22(19)21)20-8-4-5-10-26-20)25(33)30-14-12-29(13-15-30)24(32)17-6-2-1-3-7-17/h1-11,16,28H,12-15H2
InChIKeyWXHSTEOWMXIVFQ-UHFFFAOYSA-N
MW439.48 g/mol
LogP2.79
Rot. Bonds4

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

1-(4-benzoylpiperazin-1-yl)-2-(7-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione (PubChem CID 5280253) has the molecular formula C25H21N5O3 and a molecular weight of 439.48 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-(7-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-(7-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
PubChem CID5280253
Molecular FormulaC25H21N5O3
Molecular Weight439.48 g/mol
Exact Mass439.16
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-(7-pyridin-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(-c3ccccn3)ccnc12
InChIInChI=1S/C25H21N5O3/c31-23(19-16-28-21-18(9-11-27-22(19)21)20-8-4-5-10-26-20)25(33)30-14-12-29(13-15-30)24(32)17-6-2-1-3-7-17/h1-11,16,28H,12-15H2
InChIKeyWXHSTEOWMXIVFQ-UHFFFAOYSA-N
XLogP2.79
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-pyridin-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-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione (CID 5280253) is 1-(4-benzoylpiperazin-1-yl)-2-(7-pyridin-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-pyridin-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-pyridin-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(-c3ccccn3)ccnc12.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-(7-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione?
The InChIKey is WXHSTEOWMXIVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O3/c31-23(19-16-28-21-18(9-11-27-22(19)21)20-8-4-5-10-26-20)25(33)30-14-12-29(13-15-30)24(32)17-6-2-1-3-7-17/h1-11,16,28H,12-15H2.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-(7-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-(7-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione has a molecular weight of 439.48 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperazin-1-yl)-2-(7-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione is sourced from PubChem (CID 5280253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).