1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-nitrofuran-2-yl)-7-propan-2-yl-5H-imidazo[4,5-g]quinoxalin-6-one

C26H25N5O6 — CID 72948497

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-nitrofuran-2-yl)-7-propan-2-yl-5H-imidazo[4,5-g]quinoxalin-6-one
SMILESCOc1ccc(CCn2c(-c3ccc([N+](=O)[O-])o3)nc3cc4[nH]c(=O)c(C(C)C)nc4cc32)cc1OC
InChIInChI=1S/C26H25N5O6/c1-14(2)24-26(32)29-16-12-18-19(13-17(16)27-24)30(25(28-18)21-7-8-23(37-21)31(33)34)10-9-15-5-6-20(35-3)22(11-15)36-4/h5-8,11-14H,9-10H2,1-4H3,(H,29,32)
InChIKeyGSERSEOCPPDLHH-UHFFFAOYSA-N
MW503.52 g/mol
LogP4.82
Rot. Bonds8

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-nitrofuran-2-yl)-7-propan-2-yl-5H-imidazo[4,5-g]quinoxalin-6-one

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-nitrofuran-2-yl)-7-propan-2-yl-5H-imidazo[4,5-g]quinoxalin-6-one (PubChem CID 72948497) has the molecular formula C26H25N5O6 and a molecular weight of 503.52 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-nitrofuran-2-yl)-7-propan-2-yl-5H-imidazo[4,5-g]quinoxalin-6-one.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-nitrofuran-2-yl)-7-propan-2-yl-5H-imidazo[4,5-g]quinoxalin-6-one
PubChem CID72948497
Molecular FormulaC26H25N5O6
Molecular Weight503.52 g/mol
Exact Mass503.18
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-nitrofuran-2-yl)-7-propan-2-yl-5H-imidazo[4,5-g]quinoxalin-6-one
SMILESCOc1ccc(CCn2c(-c3ccc([N+](=O)[O-])o3)nc3cc4[nH]c(=O)c(C(C)C)nc4cc32)cc1OC
InChIInChI=1S/C26H25N5O6/c1-14(2)24-26(32)29-16-12-18-19(13-17(16)27-24)30(25(28-18)21-7-8-23(37-21)31(33)34)10-9-15-5-6-20(35-3)22(11-15)36-4/h5-8,11-14H,9-10H2,1-4H3,(H,29,32)
InChIKeyGSERSEOCPPDLHH-UHFFFAOYSA-N
XLogP4.82
TPSA138.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.52
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Related Compounds

5-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-propan-2-ylbenzimidazole
CID 46309795
2-(3,4-dimethoxyphenyl)-1-(5-nitrofuran-2-yl)ethanamine
CID 61080311
6-[2-(3,4-dimethoxyphenyl)ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 4886894
2,6-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 2731133
6-[2-(3,4-dimethoxyphenyl)ethyl]-1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazine
CID 944065
6-(3,4-dimethoxyphenyl)-4-(5-nitrofuran-2-yl)-2-oxo-1H-pyridine-3-carbonitrile
CID 19657141
1-[5-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]benzimidazol-2-yl]ethanol
CID 46309801
(2S,6S,8R,12R)-4,10-bis[2-(3,4-dimethoxyphenyl)ethyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 92531936
1,2-dimethoxy-4-(3-nitropropyl)benzene
CID 25270254
4-[(3,4-dimethoxyphenyl)methylamino]-2-methyl-1H-pyrimidin-6-one
CID 136974051
1-[2-(3,4-dimethoxyphenyl)ethyl]-N,4-dimethylimidazol-2-amine
CID 106555784
6-(1-aminoethyl)-3-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 135697923

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-nitrofuran-2-yl)-7-propan-2-yl-5H-imidazo[4,5-g]quinoxalin-6-one?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-nitrofuran-2-yl)-7-propan-2-yl-5H-imidazo[4,5-g]quinoxalin-6-one (CID 72948497) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-nitrofuran-2-yl)-7-propan-2-yl-5H-imidazo[4,5-g]quinoxalin-6-one.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-nitrofuran-2-yl)-7-propan-2-yl-5H-imidazo[4,5-g]quinoxalin-6-one?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-nitrofuran-2-yl)-7-propan-2-yl-5H-imidazo[4,5-g]quinoxalin-6-one is COc1ccc(CCn2c(-c3ccc([N+](=O)[O-])o3)nc3cc4[nH]c(=O)c(C(C)C)nc4cc32)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-nitrofuran-2-yl)-7-propan-2-yl-5H-imidazo[4,5-g]quinoxalin-6-one?
The InChIKey is GSERSEOCPPDLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O6/c1-14(2)24-26(32)29-16-12-18-19(13-17(16)27-24)30(25(28-18)21-7-8-23(37-21)31(33)34)10-9-15-5-6-20(35-3)22(11-15)36-4/h5-8,11-14H,9-10H2,1-4H3,(H,29,32).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-nitrofuran-2-yl)-7-propan-2-yl-5H-imidazo[4,5-g]quinoxalin-6-one?
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-nitrofuran-2-yl)-7-propan-2-yl-5H-imidazo[4,5-g]quinoxalin-6-one has a molecular weight of 503.52 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-nitrofuran-2-yl)-7-propan-2-yl-5H-imidazo[4,5-g]quinoxalin-6-one is sourced from PubChem (CID 72948497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).