1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-[4-methoxy-7-(1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione

C26H22N6O4 — CID 5279754

IUPAC1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-[4-methoxy-7-(1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione
SMILESCOc1ccc(-c2ncon2)c2[nH]cc(C(=O)C(=O)N3CCN(c4nccc5ccccc45)CC3)c12
InChIInChI=1S/C26H22N6O4/c1-35-20-7-6-18(24-29-15-36-30-24)22-21(20)19(14-28-22)23(33)26(34)32-12-10-31(11-13-32)25-17-5-3-2-4-16(17)8-9-27-25/h2-9,14-15,28H,10-13H2,1H3
InChIKeyOWEBOGIMCUAGSF-UHFFFAOYSA-N
MW482.50 g/mol
LogP3.31
Rot. Bonds5

About 1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-[4-methoxy-7-(1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione

1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-[4-methoxy-7-(1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione (PubChem CID 5279754) has the molecular formula C26H22N6O4 and a molecular weight of 482.50 g/mol. Its IUPAC name is 1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-[4-methoxy-7-(1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-[4-methoxy-7-(1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione
PubChem CID5279754
Molecular FormulaC26H22N6O4
Molecular Weight482.50 g/mol
Exact Mass482.17
IUPAC Name1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-[4-methoxy-7-(1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione
SMILESCOc1ccc(-c2ncon2)c2[nH]cc(C(=O)C(=O)N3CCN(c4nccc5ccccc45)CC3)c12
InChIInChI=1S/C26H22N6O4/c1-35-20-7-6-18(24-29-15-36-30-24)22-21(20)19(14-28-22)23(33)26(34)32-12-10-31(11-13-32)25-17-5-3-2-4-16(17)8-9-27-25/h2-9,14-15,28H,10-13H2,1H3
InChIKeyOWEBOGIMCUAGSF-UHFFFAOYSA-N
XLogP3.31
TPSA117.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.50
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-isoquinolin-1-ylpiperazin-1-yl)-2-[4-methoxy-7-(1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione?
The IUPAC name of 1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-[4-methoxy-7-(1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione (CID 5279754) is 1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-[4-methoxy-7-(1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-[4-methoxy-7-(1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione?
The canonical SMILES for 1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-[4-methoxy-7-(1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione is COc1ccc(-c2ncon2)c2[nH]cc(C(=O)C(=O)N3CCN(c4nccc5ccccc45)CC3)c12.
What is the InChIKey of 1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-[4-methoxy-7-(1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione?
The InChIKey is OWEBOGIMCUAGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O4/c1-35-20-7-6-18(24-29-15-36-30-24)22-21(20)19(14-28-22)23(33)26(34)32-12-10-31(11-13-32)25-17-5-3-2-4-16(17)8-9-27-25/h2-9,14-15,28H,10-13H2,1H3.
What are the key properties of 1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-[4-methoxy-7-(1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione?
1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-[4-methoxy-7-(1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione has a molecular weight of 482.50 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-[4-methoxy-7-(1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione is sourced from PubChem (CID 5279754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).