ethyl 3-ethoxy-7-[5-[(2-ethoxycarbonylphenyl)carbamoyloxymethyl]-1H-imidazol-2-yl]-6-nitroquinoxaline-2-carboxylate

C27H26N6O9 — CID 18369282

IUPACethyl 3-ethoxy-7-[5-[(2-ethoxycarbonylphenyl)carbamoyloxymethyl]-1H-imidazol-2-yl]-6-nitroquinoxaline-2-carboxylate
SMILESCCOC(=O)c1ccccc1NC(=O)OCc1cnc(-c2cc3nc(C(=O)OCC)c(OCC)nc3cc2[N+](=O)[O-])[nH]1
InChIInChI=1S/C27H26N6O9/c1-4-39-24-22(26(35)41-6-3)30-19-11-17(21(33(37)38)12-20(19)31-24)23-28-13-15(29-23)14-42-27(36)32-18-10-8-7-9-16(18)25(34)40-5-2/h7-13H,4-6,14H2,1-3H3,(H,28,29)(H,32,36)
InChIKeyIXCKPFRLNGKENS-UHFFFAOYSA-N
MW578.54 g/mol
LogP4.43
Rot. Bonds11

About ethyl 3-ethoxy-7-[5-[(2-ethoxycarbonylphenyl)carbamoyloxymethyl]-1H-imidazol-2-yl]-6-nitroquinoxaline-2-carboxylate

ethyl 3-ethoxy-7-[5-[(2-ethoxycarbonylphenyl)carbamoyloxymethyl]-1H-imidazol-2-yl]-6-nitroquinoxaline-2-carboxylate (PubChem CID 18369282) has the molecular formula C27H26N6O9 and a molecular weight of 578.54 g/mol. Its IUPAC name is ethyl 3-ethoxy-7-[5-[(2-ethoxycarbonylphenyl)carbamoyloxymethyl]-1H-imidazol-2-yl]-6-nitroquinoxaline-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-ethoxy-7-[5-[(2-ethoxycarbonylphenyl)carbamoyloxymethyl]-1H-imidazol-2-yl]-6-nitroquinoxaline-2-carboxylate
PubChem CID18369282
Molecular FormulaC27H26N6O9
Molecular Weight578.54 g/mol
Exact Mass578.18
IUPAC Nameethyl 3-ethoxy-7-[5-[(2-ethoxycarbonylphenyl)carbamoyloxymethyl]-1H-imidazol-2-yl]-6-nitroquinoxaline-2-carboxylate
SMILESCCOC(=O)c1ccccc1NC(=O)OCc1cnc(-c2cc3nc(C(=O)OCC)c(OCC)nc3cc2[N+](=O)[O-])[nH]1
InChIInChI=1S/C27H26N6O9/c1-4-39-24-22(26(35)41-6-3)30-19-11-17(21(33(37)38)12-20(19)31-24)23-28-13-15(29-23)14-42-27(36)32-18-10-8-7-9-16(18)25(34)40-5-2/h7-13H,4-6,14H2,1-3H3,(H,28,29)(H,32,36)
InChIKeyIXCKPFRLNGKENS-UHFFFAOYSA-N
XLogP4.43
TPSA197.76 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.54
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 3-ethoxy-7-[5-[(2-ethoxycarbonylphenyl)carbamoyloxymethyl]-1H-imidazol-2-yl]-6-nitroquinoxaline-2-carboxylate with MolForge

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Related Compounds

7-[5-[(2-fluorophenyl)carbamoyloxymethyl]-1H-imidazol-2-yl]-6-nitro-3-oxo-4H-quinoxaline-2-carboxylic acid
CID 70167906
ethyl 3-ethoxy-7-fluoro-6-nitroquinoxaline-2-carboxylate
CID 18008883
ethyl 3-ethoxy-7-[4-(hydroxymethyl)imidazol-1-yl]-6-nitroquinoxaline-2-carboxylate
CID 18008915
ethyl 2-[[3-[(2-ethoxycarbonylphenyl)carbamoyl]-5-nitrobenzoyl]amino]benzoate
CID 3383146
ethyl 2-[(3-nitrophenyl)carbamoylamino]benzoate
CID 127563201
ethyl 2-(ethoxycarbonylamino)-5-nitrobenzoate
CID 135043789
ethyl 6-chloro-4-nitropyridine-3-carboxylate
CID 133097776
ethyl 2-[[3-(diethylamino)quinoxaline-2-carbonyl]amino]benzoate
CID 46365119
ethyl 2-[[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23479316
ethyl 2-acetamido-4,5-dinitrobenzoate
CID 4104905
diethyl 6-methyl-5-nitropyridine-2,3-dicarboxylate
CID 18937855
ethyl 2-[(6-ethoxypyrimidine-4-carbonyl)amino]benzoate
CID 121167557

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethoxy-7-[5-[(2-ethoxycarbonylphenyl)carbamoyloxymethyl]-1H-imidazol-2-yl]-6-nitroquinoxaline-2-carboxylate?
The IUPAC name of ethyl 3-ethoxy-7-[5-[(2-ethoxycarbonylphenyl)carbamoyloxymethyl]-1H-imidazol-2-yl]-6-nitroquinoxaline-2-carboxylate (CID 18369282) is ethyl 3-ethoxy-7-[5-[(2-ethoxycarbonylphenyl)carbamoyloxymethyl]-1H-imidazol-2-yl]-6-nitroquinoxaline-2-carboxylate.
What is the SMILES notation for ethyl 3-ethoxy-7-[5-[(2-ethoxycarbonylphenyl)carbamoyloxymethyl]-1H-imidazol-2-yl]-6-nitroquinoxaline-2-carboxylate?
The canonical SMILES for ethyl 3-ethoxy-7-[5-[(2-ethoxycarbonylphenyl)carbamoyloxymethyl]-1H-imidazol-2-yl]-6-nitroquinoxaline-2-carboxylate is CCOC(=O)c1ccccc1NC(=O)OCc1cnc(-c2cc3nc(C(=O)OCC)c(OCC)nc3cc2[N+](=O)[O-])[nH]1.
What is the InChIKey of ethyl 3-ethoxy-7-[5-[(2-ethoxycarbonylphenyl)carbamoyloxymethyl]-1H-imidazol-2-yl]-6-nitroquinoxaline-2-carboxylate?
The InChIKey is IXCKPFRLNGKENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O9/c1-4-39-24-22(26(35)41-6-3)30-19-11-17(21(33(37)38)12-20(19)31-24)23-28-13-15(29-23)14-42-27(36)32-18-10-8-7-9-16(18)25(34)40-5-2/h7-13H,4-6,14H2,1-3H3,(H,28,29)(H,32,36).
What are the key properties of ethyl 3-ethoxy-7-[5-[(2-ethoxycarbonylphenyl)carbamoyloxymethyl]-1H-imidazol-2-yl]-6-nitroquinoxaline-2-carboxylate?
ethyl 3-ethoxy-7-[5-[(2-ethoxycarbonylphenyl)carbamoyloxymethyl]-1H-imidazol-2-yl]-6-nitroquinoxaline-2-carboxylate has a molecular weight of 578.54 g/mol, XLogP of 4.43, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethoxy-7-[5-[(2-ethoxycarbonylphenyl)carbamoyloxymethyl]-1H-imidazol-2-yl]-6-nitroquinoxaline-2-carboxylate is sourced from PubChem (CID 18369282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).