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

C29H30N6O4 — CID 72948857

IUPAC1-(1-benzylpiperidin-4-yl)-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)n3C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C29H30N6O4/c1-18(2)14-24-29(36)32-21-15-23-25(16-22(21)30-24)34(28(31-23)26-8-9-27(39-26)35(37)38)20-10-12-33(13-11-20)17-19-6-4-3-5-7-19/h3-9,15-16,18,20H,10-14,17H2,1-2H3,(H,32,36)
InChIKeyCRKMAQGAUMFPLA-UHFFFAOYSA-N
MW526.60 g/mol
LogP5.48
Rot. Bonds7

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

1-(1-benzylpiperidin-4-yl)-7-(2-methylpropyl)-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one (PubChem CID 72948857) has the molecular formula C29H30N6O4 and a molecular weight of 526.60 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-7-(2-methylpropyl)-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-7-(2-methylpropyl)-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one
PubChem CID72948857
Molecular FormulaC29H30N6O4
Molecular Weight526.60 g/mol
Exact Mass526.23
IUPAC Name1-(1-benzylpiperidin-4-yl)-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)n3C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C29H30N6O4/c1-18(2)14-24-29(36)32-21-15-23-25(16-22(21)30-24)34(28(31-23)26-8-9-27(39-26)35(37)38)20-10-12-33(13-11-20)17-19-6-4-3-5-7-19/h3-9,15-16,18,20H,10-14,17H2,1-2H3,(H,32,36)
InChIKeyCRKMAQGAUMFPLA-UHFFFAOYSA-N
XLogP5.48
TPSA123.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.60
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-(1-benzylpiperidin-4-yl)-7-(2-methylpropyl)-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-7-(2-methylpropyl)-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one (CID 72948857) is 1-(1-benzylpiperidin-4-yl)-7-(2-methylpropyl)-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-7-(2-methylpropyl)-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-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)n3C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-7-(2-methylpropyl)-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one?
The InChIKey is CRKMAQGAUMFPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O4/c1-18(2)14-24-29(36)32-21-15-23-25(16-22(21)30-24)34(28(31-23)26-8-9-27(39-26)35(37)38)20-10-12-33(13-11-20)17-19-6-4-3-5-7-19/h3-9,15-16,18,20H,10-14,17H2,1-2H3,(H,32,36).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-7-(2-methylpropyl)-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one?
1-(1-benzylpiperidin-4-yl)-7-(2-methylpropyl)-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one has a molecular weight of 526.60 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-7-(2-methylpropyl)-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one is sourced from PubChem (CID 72948857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).