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

C21H20N4O4 — CID 71517368

IUPAC1-(4-benzoylpiperazin-1-yl)-2-(7-methoxy-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
SMILESCOc1ccnc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C21H20N4O4/c1-29-16-7-8-22-17-15(13-23-18(16)17)19(26)21(28)25-11-9-24(10-12-25)20(27)14-5-3-2-4-6-14/h2-8,13,23H,9-12H2,1H3
InChIKeyMBXPCAFVCPUPSK-UHFFFAOYSA-N
MW392.42 g/mol
LogP1.74
Rot. Bonds4

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

1-(4-benzoylpiperazin-1-yl)-2-(7-methoxy-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione (PubChem CID 71517368) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-(7-methoxy-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-(7-methoxy-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
PubChem CID71517368
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-(7-methoxy-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
SMILESCOc1ccnc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C21H20N4O4/c1-29-16-7-8-22-17-15(13-23-18(16)17)19(26)21(28)25-11-9-24(10-12-25)20(27)14-5-3-2-4-6-14/h2-8,13,23H,9-12H2,1H3
InChIKeyMBXPCAFVCPUPSK-UHFFFAOYSA-N
XLogP1.74
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 51.74
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-methoxy-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(7-methoxy-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione (CID 71517368) is 1-(4-benzoylpiperazin-1-yl)-2-(7-methoxy-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-methoxy-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-(7-methoxy-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione is COc1ccnc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-(7-methoxy-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione?
The InChIKey is MBXPCAFVCPUPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-29-16-7-8-22-17-15(13-23-18(16)17)19(26)21(28)25-11-9-24(10-12-25)20(27)14-5-3-2-4-6-14/h2-8,13,23H,9-12H2,1H3.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-(7-methoxy-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-(7-methoxy-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione has a molecular weight of 392.42 g/mol, XLogP of 1.74, 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-methoxy-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione is sourced from PubChem (CID 71517368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).