1-[2-(cyclohexen-1-yl)ethyl]-7-(2-methylpropyl)-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one

C25H27N5O4 — CID 72948680

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-7-(2-methylpropyl)-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one
SMILESCC(C)Cc1nc2cc3c(cc2[nH]c1=O)nc(-c1ccc([N+](=O)[O-])o1)n3CCC1=CCCCC1
InChIInChI=1S/C25H27N5O4/c1-15(2)12-20-25(31)28-17-13-19-21(14-18(17)26-20)29(11-10-16-6-4-3-5-7-16)24(27-19)22-8-9-23(34-22)30(32)33/h6,8-9,13-15H,3-5,7,10-12H2,1-2H3,(H,28,31)
InChIKeyOJVIJXLHRGSDSC-UHFFFAOYSA-N
MW461.52 g/mol
LogP5.53
Rot. Bonds7

About 1-[2-(cyclohexen-1-yl)ethyl]-7-(2-methylpropyl)-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one

1-[2-(cyclohexen-1-yl)ethyl]-7-(2-methylpropyl)-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one (PubChem CID 72948680) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-7-(2-methylpropyl)-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-7-(2-methylpropyl)-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one
PubChem CID72948680
Molecular FormulaC25H27N5O4
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-7-(2-methylpropyl)-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one
SMILESCC(C)Cc1nc2cc3c(cc2[nH]c1=O)nc(-c1ccc([N+](=O)[O-])o1)n3CCC1=CCCCC1
InChIInChI=1S/C25H27N5O4/c1-15(2)12-20-25(31)28-17-13-19-21(14-18(17)26-20)29(11-10-16-6-4-3-5-7-16)24(27-19)22-8-9-23(34-22)30(32)33/h6,8-9,13-15H,3-5,7,10-12H2,1-2H3,(H,28,31)
InChIKeyOJVIJXLHRGSDSC-UHFFFAOYSA-N
XLogP5.53
TPSA119.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.52
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-7-(2-methylpropyl)-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-7-(2-methylpropyl)-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one (CID 72948680) is 1-[2-(cyclohexen-1-yl)ethyl]-7-(2-methylpropyl)-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-7-(2-methylpropyl)-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-7-(2-methylpropyl)-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one is CC(C)Cc1nc2cc3c(cc2[nH]c1=O)nc(-c1ccc([N+](=O)[O-])o1)n3CCC1=CCCCC1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-7-(2-methylpropyl)-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one?
The InChIKey is OJVIJXLHRGSDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4/c1-15(2)12-20-25(31)28-17-13-19-21(14-18(17)26-20)29(11-10-16-6-4-3-5-7-16)24(27-19)22-8-9-23(34-22)30(32)33/h6,8-9,13-15H,3-5,7,10-12H2,1-2H3,(H,28,31).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-7-(2-methylpropyl)-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one?
1-[2-(cyclohexen-1-yl)ethyl]-7-(2-methylpropyl)-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one has a molecular weight of 461.52 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-7-(2-methylpropyl)-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one is sourced from PubChem (CID 72948680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).