2-[3-methyl-1-oxo-1-(4-quinoxalin-2-ylpiperazin-1-yl)pentan-2-yl]isoindole-1,3-dione

C26H27N5O3 — CID 108741363

IUPAC2-[3-methyl-1-oxo-1-(4-quinoxalin-2-ylpiperazin-1-yl)pentan-2-yl]isoindole-1,3-dione
SMILESCCC(C)C(C(=O)N1CCN(c2cnc3ccccc3n2)CC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H27N5O3/c1-3-17(2)23(31-24(32)18-8-4-5-9-19(18)25(31)33)26(34)30-14-12-29(13-15-30)22-16-27-20-10-6-7-11-21(20)28-22/h4-11,16-17,23H,3,12-15H2,1-2H3
InChIKeyUYUKKAPQTURCGB-UHFFFAOYSA-N
MW457.53 g/mol
LogP2.99
Rot. Bonds5

About 2-[3-methyl-1-oxo-1-(4-quinoxalin-2-ylpiperazin-1-yl)pentan-2-yl]isoindole-1,3-dione

2-[3-methyl-1-oxo-1-(4-quinoxalin-2-ylpiperazin-1-yl)pentan-2-yl]isoindole-1,3-dione (PubChem CID 108741363) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 2-[3-methyl-1-oxo-1-(4-quinoxalin-2-ylpiperazin-1-yl)pentan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-methyl-1-oxo-1-(4-quinoxalin-2-ylpiperazin-1-yl)pentan-2-yl]isoindole-1,3-dione
PubChem CID108741363
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Name2-[3-methyl-1-oxo-1-(4-quinoxalin-2-ylpiperazin-1-yl)pentan-2-yl]isoindole-1,3-dione
SMILESCCC(C)C(C(=O)N1CCN(c2cnc3ccccc3n2)CC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H27N5O3/c1-3-17(2)23(31-24(32)18-8-4-5-9-19(18)25(31)33)26(34)30-14-12-29(13-15-30)22-16-27-20-10-6-7-11-21(20)28-22/h4-11,16-17,23H,3,12-15H2,1-2H3
InChIKeyUYUKKAPQTURCGB-UHFFFAOYSA-N
XLogP2.99
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-1-oxo-1-(4-quinoxalin-2-ylpiperazin-1-yl)pentan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[3-methyl-1-oxo-1-(4-quinoxalin-2-ylpiperazin-1-yl)pentan-2-yl]isoindole-1,3-dione (CID 108741363) is 2-[3-methyl-1-oxo-1-(4-quinoxalin-2-ylpiperazin-1-yl)pentan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-methyl-1-oxo-1-(4-quinoxalin-2-ylpiperazin-1-yl)pentan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-methyl-1-oxo-1-(4-quinoxalin-2-ylpiperazin-1-yl)pentan-2-yl]isoindole-1,3-dione is CCC(C)C(C(=O)N1CCN(c2cnc3ccccc3n2)CC1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[3-methyl-1-oxo-1-(4-quinoxalin-2-ylpiperazin-1-yl)pentan-2-yl]isoindole-1,3-dione?
The InChIKey is UYUKKAPQTURCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-3-17(2)23(31-24(32)18-8-4-5-9-19(18)25(31)33)26(34)30-14-12-29(13-15-30)22-16-27-20-10-6-7-11-21(20)28-22/h4-11,16-17,23H,3,12-15H2,1-2H3.
What are the key properties of 2-[3-methyl-1-oxo-1-(4-quinoxalin-2-ylpiperazin-1-yl)pentan-2-yl]isoindole-1,3-dione?
2-[3-methyl-1-oxo-1-(4-quinoxalin-2-ylpiperazin-1-yl)pentan-2-yl]isoindole-1,3-dione has a molecular weight of 457.53 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-1-oxo-1-(4-quinoxalin-2-ylpiperazin-1-yl)pentan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 108741363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).