methyl 2-[4-methoxy-4-(4-nitrophenyl)-5H-imidazo[1,2-a]quinoxalin-7-yl]-1-(3-methylbutyl)benzimidazole-5-carboxylate

C31H30N6O5 — CID 139253477

IUPACmethyl 2-[4-methoxy-4-(4-nitrophenyl)-5H-imidazo[1,2-a]quinoxalin-7-yl]-1-(3-methylbutyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(-c1ccc3c(c1)NC(OC)(c1ccc([N+](=O)[O-])cc1)c1nccn1-3)n2CCC(C)C
InChIInChI=1S/C31H30N6O5/c1-19(2)13-15-35-26-12-6-21(29(38)41-3)18-24(26)33-28(35)20-5-11-27-25(17-20)34-31(42-4,30-32-14-16-36(27)30)22-7-9-23(10-8-22)37(39)40/h5-12,14,16-19,34H,13,15H2,1-4H3
InChIKeyQSXLCQDZNUUMCE-UHFFFAOYSA-N
MW566.62 g/mol
LogP5.90
Rot. Bonds8

About methyl 2-[4-methoxy-4-(4-nitrophenyl)-5H-imidazo[1,2-a]quinoxalin-7-yl]-1-(3-methylbutyl)benzimidazole-5-carboxylate

methyl 2-[4-methoxy-4-(4-nitrophenyl)-5H-imidazo[1,2-a]quinoxalin-7-yl]-1-(3-methylbutyl)benzimidazole-5-carboxylate (PubChem CID 139253477) has the molecular formula C31H30N6O5 and a molecular weight of 566.62 g/mol. Its IUPAC name is methyl 2-[4-methoxy-4-(4-nitrophenyl)-5H-imidazo[1,2-a]quinoxalin-7-yl]-1-(3-methylbutyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-methoxy-4-(4-nitrophenyl)-5H-imidazo[1,2-a]quinoxalin-7-yl]-1-(3-methylbutyl)benzimidazole-5-carboxylate
PubChem CID139253477
Molecular FormulaC31H30N6O5
Molecular Weight566.62 g/mol
Exact Mass566.23
IUPAC Namemethyl 2-[4-methoxy-4-(4-nitrophenyl)-5H-imidazo[1,2-a]quinoxalin-7-yl]-1-(3-methylbutyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(-c1ccc3c(c1)NC(OC)(c1ccc([N+](=O)[O-])cc1)c1nccn1-3)n2CCC(C)C
InChIInChI=1S/C31H30N6O5/c1-19(2)13-15-35-26-12-6-21(29(38)41-3)18-24(26)33-28(35)20-5-11-27-25(17-20)34-31(42-4,30-32-14-16-36(27)30)22-7-9-23(10-8-22)37(39)40/h5-12,14,16-19,34H,13,15H2,1-4H3
InChIKeyQSXLCQDZNUUMCE-UHFFFAOYSA-N
XLogP5.90
TPSA126.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.62
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

methyl 2-(4'-ethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,1'-cyclohexane]-7-yl)-1-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 139176016
methyl 2-(4-nitroanilino)-1-propan-2-ylbenzimidazole-5-carboxylate
CID 101159829
methyl 1-(2-methoxyethyl)-2-[1-methyl-3-(3-methylbutyl)-2-oxobenzimidazol-4-yl]benzimidazole-5-carboxylate
CID 51348342
methyl 1-ethyl-2-methylbenzimidazole-5-carboxylate;2,4,6-trinitrophenol
CID 21232887
methyl 2-[2-(3-methoxypropylamino)-3-(3-methylbutyl)benzimidazol-4-yl]-1-(3-methylbutyl)benzimidazole-5-carboxylate
CID 58217422
methyl 1-butyl-2-[2-(butylamino)-3-(3-methylbutyl)benzimidazol-4-yl]benzimidazole-5-carboxylate
CID 58217272
methyl 2-(6,6-dimethyl-5H-indolo[1,2-a]quinoxalin-1-yl)-1-(2-methylpropyl)benzimidazole-5-carboxylate
CID 102293323
methyl 2-[6-(diethylamino)-3-pyridinyl]-1-(2-propan-2-yloxyethyl)benzimidazole-5-carboxylate
CID 138457633
methyl 2-[6,6-difluoro-9-(2-phenoxyethyl)-7,8-dihydro-5H-carbazol-3-yl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 177149274
methyl 1,2-diethylbenzimidazole-5-carboxylate
CID 167201887
methyl 4-(5,6-dicyano-1-propylbenzimidazol-2-yl)benzoate
CID 172677578
1-ethyl-2-methyl-N'-(4-nitrobenzoyl)benzimidazole-5-carbohydrazide
CID 26536246

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-methoxy-4-(4-nitrophenyl)-5H-imidazo[1,2-a]quinoxalin-7-yl]-1-(3-methylbutyl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[4-methoxy-4-(4-nitrophenyl)-5H-imidazo[1,2-a]quinoxalin-7-yl]-1-(3-methylbutyl)benzimidazole-5-carboxylate (CID 139253477) is methyl 2-[4-methoxy-4-(4-nitrophenyl)-5H-imidazo[1,2-a]quinoxalin-7-yl]-1-(3-methylbutyl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[4-methoxy-4-(4-nitrophenyl)-5H-imidazo[1,2-a]quinoxalin-7-yl]-1-(3-methylbutyl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[4-methoxy-4-(4-nitrophenyl)-5H-imidazo[1,2-a]quinoxalin-7-yl]-1-(3-methylbutyl)benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(-c1ccc3c(c1)NC(OC)(c1ccc([N+](=O)[O-])cc1)c1nccn1-3)n2CCC(C)C.
What is the InChIKey of methyl 2-[4-methoxy-4-(4-nitrophenyl)-5H-imidazo[1,2-a]quinoxalin-7-yl]-1-(3-methylbutyl)benzimidazole-5-carboxylate?
The InChIKey is QSXLCQDZNUUMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O5/c1-19(2)13-15-35-26-12-6-21(29(38)41-3)18-24(26)33-28(35)20-5-11-27-25(17-20)34-31(42-4,30-32-14-16-36(27)30)22-7-9-23(10-8-22)37(39)40/h5-12,14,16-19,34H,13,15H2,1-4H3.
What are the key properties of methyl 2-[4-methoxy-4-(4-nitrophenyl)-5H-imidazo[1,2-a]quinoxalin-7-yl]-1-(3-methylbutyl)benzimidazole-5-carboxylate?
methyl 2-[4-methoxy-4-(4-nitrophenyl)-5H-imidazo[1,2-a]quinoxalin-7-yl]-1-(3-methylbutyl)benzimidazole-5-carboxylate has a molecular weight of 566.62 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-methoxy-4-(4-nitrophenyl)-5H-imidazo[1,2-a]quinoxalin-7-yl]-1-(3-methylbutyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 139253477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).